Literature for peptidase C30.007: coronavirus COVID-19 3C-like peptidase

Summary Alignment Sequences Sequence features Distribution Literature Substrates

(Topics flags: S Structure, T Target, K Knockout, I Inhibitor, V Review. To select only the references relevant to a single topic, click the link above. See explanation.)

2026

Bulut,H., Higashi-Kuwata,N., Ogata-Aoki,H., Hayashi,H., Takamune,N., Kishimoto,N., Das,D., Li,M., Wlodawer,A., Misumi,S., Tamamura,H. and Mitsuya,H. Impact of Single Halogen Atom Substitutions on Antiviral Profile of Inhibitors Targeting SARS-CoVƒ_'2 Main Protease ACS Omega (2026) 11, 4541-4550. PubMed Europe PubMed DOI PMC EPMC
Cai,Z., Kohaal,N., Georgiou,K., Liang,X., Chi,X., Tan,H., Tan,B., Li,K., Fan,G., Lambrinidis,G., Kolocouris,A., Deng,X., Chen,Y. and Wang,J. Structure-Based Design of Covalent SARS-CoVƒ_'2 Main Protease Inhibitors Targeting the Nirmatrelvir-Resistant E166 Mutants JACS Au (2026) 6, 233-244. PubMed Europe PubMed DOI PMC EPMC I
Fabbian,S., Fabi,S., Schwarz,L., Preto,G., Schiavinato,C., Salata,C., Crocetti,L., Battistutta,R., Gatto,B. and Sosic,A. Insights into the complexity of SARS-CoV-2 M(pro) inhibition: Ebselen and its derivatives impair dimerisation of the enzyme J Enzyme Inhib Med Chem (2026) 41, 2604232-2604232. PubMed Europe PubMed DOI PMC EPMC
Guo,L.N., Li,Y.H., Zhu,R.Y., Su,N., Shao,Z.Y. and Diao,H. Integrated computational screen and validation of thalidomide-based PROTACs targeting SARS-CoV-2 main protease RSC Med Chem (2026) PubMed Europe PubMed DOI PMC EPMC
Gyasi,Y.I., Nyalata,S., Pa,S., Gunasekera,D., Vulupala,V.R., Mallampudi,N.R., Ramidi,G.R. and Xu,S. Regioselective multicomponent synthesis of alpha-boryl ureas: discovery of a potent main protease inhibitor Org Biomol Chem (2026) PubMed Europe PubMed DOI PMC EPMC I
Heo,J., Park,S., Lee,H., Jeon,Y., Jeon,S., Lee,D., Choi,I., Kim,Y.M., Jeong,J.H., Min,S.C., Song,M.S., Kim,S., Shum,D. and Kim,J. MG-101, a cysteine protease inhibitor identified through high-throughput screening, exhibits in vivo efficacy and synergy with remdesivir against SARS-CoV-2 Biomed Pharmacother (2026) 196, 119076-119076. PubMed Europe PubMed DOI I
Liu,M., Zhao,D., Duan,H., Zhu,J., Zheng,L., Yuan,N., Xia,Y., Sang,P. and Yang,L. Mutation-Induced Resistance of SARS-CoV-2 M(pro) to WU-04 Revealed by Multi-Scale Modeling Int J Mol Sci (2026) 27 PubMed Europe PubMed DOI PMC EPMC
Nanda,B., Maity,A., Nandi,R.P., Dolui,S., Misra,R., Pal,U. and Maiti,N.C. Conformational Heterogeneity and Redox Switching of the Cysteine Residues in SARS-CoV-2 Main Protease: A Raman Molecular Fingerprint J Phys Chem B (2026) 130, 1755-1773. PubMed Europe PubMed DOI
Papillon,J.P.N., Yuan,J., Hesse,M.J., Zhang,L., Robinson,R.I., Ware,N.F., Hornak,V., Karki,R.G., Kirrane,T., Garland,K., Joseph,S., Moquin,S.A., Lakshminarayana,S.B., Tandeske,L., Dovala,D., Knapp,M., Ornelas,E., Fuller,D., Ho,P.I., Xie,X., Vulic,K., Skolnik,S.M., Gao,J., Zambrowski,M., Spiess,M., Duca,J.S., Busby,S.A., Schirle,M., Robinson,M., Shi,P.Y., Moser,H.E., Sarko,C., Bradner,J.E., Diagana,T.T. and Tallarico,J.A. Discovery of EGT710, an Oral Nonpeptidomimetic Reversible Covalent SARS-CoV-2 Main Protease Inhibitor J Med Chem (2026) 69, 3868-3886. PubMed Europe PubMed DOI I
Smith,J.R., Toro,A., Sabater,A., Kovacic,S., Ban,F., Arevalo,A.P., Crispo,M., Gueron,G., Young,R.N. and Cherkasov,A. Pharmacokinetics, pathology and efficacy of SARS-CoV-2 main protease inhibitor VPC285785 in a murine model of coronavirus infection Sci Rep (2026) 16, 6905-6905. PubMed Europe PubMed DOI PMC EPMC I
Yuce,M. and Kurkcuoglu,O. Computationally Efficient Network Models Successfully Predict Allosteric Sites of SARS-CoV-2 Main Protease and Reveal Its Dynamic Allostery Proteins (2026) PubMed Europe PubMed DOI

2025

Aboelnga,M.M., Petgrave,M., Kalyaanamoorthy,S. and Ganesan,A. Revealing the impact of active site residues in modeling the inhibition mechanism of SARS-Cov-2 main protease by GC373 Comput Biol Med (2025) 187, 109779-109779. PubMed Europe PubMed DOI I
Akula,R.K., El Kilani,H., Metzen,A., Roske,J., Zhang,K., Gohl,M., Arisetti,N., Marsh,G.P., Maple,H.J., Cooper,M.S., Karadogan,B., Jochmans,D., Neyts,J., Rox,K., Hilgenfeld,R. and Bronstrup,M. Structure-Based Optimization of Pyridone alpha-Ketoamides as Inhibitors of the SARS-CoV-2 Main Protease J Med Chem (2025) PubMed Europe PubMed DOI I
Atatreh,N., Mahgoub,R.E. and Ghattas,M.A. Exploring covalent inhibitors of SARS-CoV-2 main protease: from peptidomimetics to novel scaffolds J Enzyme Inhib Med Chem (2025) 40, 2460045-2460045. PubMed Europe PubMed DOI PMC EPMC
Bao,H., Meng,H., Gong,S., Gong,Y., Tu,G., Du,Z., Wang,Y., Wu,J., Ma,C., Ma,Q. and Yao,X. Design, synthesis and activity evaluation of 4-(quinoline-2-yl)aniline derivatives as SARS-CoVƒ_'2 main protease inhibitors Bioorg Med Chem (2025) 121, 118135-118135. PubMed Europe PubMed DOI I
Bardiot,D., McGowan,D.C., Gupta,K., Deval,J., Chang,S., Jekle,A., Liu,C., Stevens,S., Serebryany,V., Tauchert,M.J., Maskos,K., Stoycheva,A.D., Ren,S., Jaisinghani,R., Faucher,M.O., Lin,T.I., Boland,S., Chaltin,P., Marchand,A., Wuyts,J., De Jonghe,S., Jochmans,D., Anugu,S., Baloju,V., Deta,K., Welch,M., Leyssen,P., Neyts,J., Laporte,M., Abdelnabi,R., Hu,H., Zhang,P., Le,K., Chanda,S., Smith,D.B., Raboisson,P., Beigelman,L., Symons,J.A., Blatt,L. and VanDyck,K. Discovery and Preclinical Profile of ALG-097558, a Pan-Coronavirus 3CLpro Inhibitor J Med Chem (2025) 68, 13436-13454. PubMed Europe PubMed DOI I
Bhandari,D., Coates,L., Aniana,A., Louis,J.M., Bonnesen,P.V. and Kovalevsky,A. Influence of Steric and Electronic Properties of P2 Groups on Covalent Inhibitor Binding to SARS-CoV-2 Main Protease ACS Infect Dis (2025) PubMed Europe PubMed DOI I
Bhardwaj,M., Anjum,R., Hariprasad,P. and Patel,A.K. Allosteric mutations impact the catalytic activity and oligomeric state of the main protease of coronavirus Int J Biol Macromol (2025) 309, 142765-142765. PubMed Europe PubMed DOI
Bonardi,A. Computational approaches for designing viral protease inhibitors Enzymes (2025) 58, 59-91. PubMed Europe PubMed DOI
Cao,L., Shi,S., Zhang,C. and Zhao,C. A phycobiliprotein-based reporter assay for the evaluation of SARS-CoV-2 main protease activity Virology (2025) 608, 110540-110540. PubMed Europe PubMed DOI
Casalino,L., Ramos-Guzman,C.A., Amaro,R.E., Simmerling,C., Lodola,A., Mulholland,A.J., Swiderek,K. and Moliner,V. A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats J Phys Chem Lett (2025) , 3249-3263. PubMed Europe PubMed DOI
Chen,J., Wang,J., Yang,W., Zhao,L. and Xu,X. Identifying Inhibitor-SARS-CoV2-3CL(pro) Binding Mechanism Through Molecular Docking, GaMD Simulations, Correlation Network Analysis and MM-GBSA Calculations Molecules (2025) 30 PubMed Europe PubMed DOI PMC EPMC
Clyde-Allen,E., Zmudzinski,M., Afsar,M., James,C., Nayak,A., Nayak,D., Dos Santos Bury,P., Jochmans,D., Neyts,J., Scott,C.J., Olsen,S.K., Drag,M. and Williams,R. Identification and Exploration of a Series of SARS-Covƒ_'2 M(Pro) Cyano-Based Inhibitors Revealing Ortho-Substitution Effects within the P3 Biphenyl Group ACS Med Chem Lett (2025) 16, 1935-1945. PubMed Europe PubMed DOI PMC EPMC I
D'Oliviera,A., Dai,X., Mottaghinia,S., Olson,S., Geissler,E.P., Etienne,L., Zhang,Y. and Mugridge,J.S. Recognition and cleavage of human tRNA methyltransferase TRMT1 by the SARS-CoV-2 main protease elife (2025) 12 PubMed Europe PubMed DOI PMC EPMC
Delgado,R., Vishwakarma,J., Sanlley Hernandez,J.O., Tansiongco,M., Cuell,A., Dabrowska,A., Basu,R., Schmidpeter,P.A.M., Hu,Y., Tsutakawa,S.E., Cooley,C.B., Amaro,R.E. and Harris,R.S. A split luciferase system for studying coronavirus M(pro) dimerization in vitro and in living cells J Biol Chem (2025) , 110890-110890. PubMed Europe PubMed DOI
Detomasi,T.C., Degotte,G., Huang,S., Suryawanshi,R.K., Diallo,A., Lizzadro,L., Zaptero-Belinchon,F.J., Taha,T.Y., Li,J., Richards,A.L., Hantz,E.R., Alam,Z., Montano,M., McCavitt-Malvido,M., Gumpena,R., Partridge,J.R., Correy,G.J., Matsui,Y., Charvat,A.F., Glenn,I.S., Rosecrans,J., Revalde,J.L., Anderson,D., Hultquist,J.F., Arkin,M.R., Neitz,R.J., Swaney,D.L., Krogan,N.J., Shoichet,B.K., Verba,K.A., Ott,M., Renslo,A.R. and Craik,C.S. Structure-based discovery of highly bioavailable, covalent, broad-spectrum coronavirus M(Pro) inhibitors with potent in vivo efficacy Sci Adv (2025) 11, eadt7836-eadt7836. PubMed Europe PubMed DOI PMC EPMC I
Dong,B., Chen,Y., Wang,X., Li,J., Zhang,S., Kang,X., Li,Y., Li,B., Liao,L., Zhang,Z., Xiong,J., Shao,L., Huang,S., Feng,Y. and Jiang,T. Development of a highly sensitive luciferase assay for intracellular evaluation of coronavirus Mpro activity Front Microbiol (2025) 16, 1560251-1560251. PubMed Europe PubMed DOI PMC EPMC
Evans,D., Sheraz,S. and Lau,A.Y. SARS-CoV-2 Mpro Dihedral Angles Reveal Allosteric Signaling Proteins (2025) PubMed Europe PubMed DOI
Fassi,E.M.A., Mekni,N., Albani,M., Maehrlein,S., Weldert,A.C., Schirmeister,T., Langer,T. and Razioso,G. Support Vector Machine Identification of Small Molecule Binders to an Understudied Allosteric Site of SARS-CoV-2 Mpro for Next-Generation PROTAC-Based Therapeutics Arch Pharm (Weinheim) (2025) 358, e70169-e70169. PubMed Europe PubMed DOI PMC EPMC
Feng,L., Liu,J., Li,C., Wang,Q., Lai,L. and Zhang,C. Targeting SARS-CoV-2 Receptor Binding Domain and Main Protease with D-Peptides J Chem Inf Model (2025) PubMed Europe PubMed DOI
Filippova,T.A., Masamrekh,R.A., Farafonova,T.E., Khudoklinova,Y.Y., Shumyantseva,V.V., Moshkovskii,S.A. and Kuzikov,A.V. Determination of SARS-CoV-2 Main Protease (M(pro)) Activity Based on Electrooxidation of Tyrosine Residue of a Model Peptide Biochemistry (Mosc) (2025) 90, 120-131. PubMed Europe PubMed DOI
Fischer,C., Lu,J., van Belkum,M.J., Demmon,S., Chen,P., Wang,C., Van Oers,T.J., Lamer,T., Lemieux,M.J. and Vederas,J.C. Structural insights into the nirmatrelvir-resistant SARS-CoV-2 M(pro) L50F/E166A/L167F triple mutant-inhibitor-complex reveal strategies for next generation coronaviral inhibitor design RSC Med Chem (2025) PubMed Europe PubMed DOI PMC EPMC I
Flury,P., Vishwakarma,J., Sylvester,K., Higashi-Kuwata,N., Dabrowska,A.K., Delgado,R., Cuell,A., Basu,R., Taylor,A.B., de Oliveira,E.G., Magalhaes Serafim,M.S., Qiao,J., Chen,Y., Yang,S., O'Donoghue,A.J., Mitsuya,H., Gutschow,M., Laufer,S.A., Muller,C.E., Harris,R.S. and Pillaiyar,T. Azapeptide-Based SARS-CoV-2 Main Protease Inhibitors: Design, Synthesis, Enzyme Inhibition, Structural Determination, and Antiviral Activity J Med Chem (2025) 68, 19339-19376. PubMed Europe PubMed DOI I
Griffen,E.J., Fearon,D., McGovern,B.L., Koekemoer,L., Balcomb,B.H., Szommer,T., Fate,G., Robinson,R.P., Lefker,B.A., Duberstein,S., Lahav,N., Braillard,S., Vangeel,L., Laporte,M., Charvillon,F.B., MacLeod,A.K., Wells,A., Garner,P., Knight,R., Rees,P., Simon,A., Jochmans,D., Neyts,J., Read,K.D., Barr,H., Robinson,M., Lee,A., London,N., Chodera,J., von Delft,F., White,K.M., Perry,B., Sjo,P. and von Delft,A. Open-science discovery of DNDI-6510, a compound that addresses genotoxic and metabolic liabilities of the COVID Moonshot SARS-CoV-2 Mpro lead inhibitor bioRxiv (2025) PubMed Europe PubMed DOI PMC EPMC I
Gu,X., Zhang,X., Zhang,X., Wang,X., Sun,W., Zhang,Y. and Hu,Z. Unveiling the mechanism of action of a novel natural dual inhibitor of SARS-CoV-2 Mpro and PLpro with molecular dynamics simulations Nat Prod Bioprospect (2025) 15, 3-3. PubMed Europe PubMed DOI PMC EPMC I
Hennecker,C., Venegas,F., Wang,G., Stille,J., Milaczewska,A., Moitessier,N. and Mittermaier,A. Mechanistic Characterization of Covalent Enzyme Inhibition by Isothermal Titration Calorimetry Kinetic Competition (ITC-KC) Anal Chem (2025) PubMed Europe PubMed DOI
Hodyna,D., Gryniukova,A., Rogalsky,S., Borysko,P., Kovalishyn,V. and Metelytsia,L. Ionic liquids and lysosomotropic detergents as inhibitors of the SARS-CoV-2 main protease: QSAR modeling, synthesis and biological testing Biochem Biophys Res Commun (2025) 777, 152276-152276. PubMed Europe PubMed DOI
Hu,S., Zhong,Q., Xie,X., Zhang,S., Wang,J., Liu,H. and Dai,W. Research progress on critical viral protease inhibitors for coronaviruses and enteroviruses Bioorg Med Chem Lett (2025) 122, 130168-130168. PubMed Europe PubMed DOI
Iacobucci,I., Cipollone,I., Cozzolino,F., Iaconis,D., Talarico,C., Coppola,G., Morasso,S., Costanzi,E., Malune,P., Storici,P., Tramontano,E., Esposito,F. and Monti,M. Cys44 of SARS-CoV-2 3CL(pro) affects its catalytic activity Int J Biol Macromol (2025) 295, 139590-139590. PubMed Europe PubMed DOI
Juliano,M.A., Persico,M., Severino,B., Tumbarello,G., Okamoto,D., Fernandes,K.R., Trigo,G., Tanaka,A.S., Lacerda,J.T., Tkachuck,O., Corvino,A., Fiorino,F., Scognamiglio,A., Frecentese,F., Santagada,V., Vertuccio,S., Caliendo,G., Juliano,L. and Fattorusso,C. 1,2,4-Thiadiazolidin-3,5-Diones as Inhibitors of Cysteine Proteases Molecules (2025) 30 PubMed Europe PubMed DOI PMC EPMC I
Kenneson,J.R., Papini,C., Tang,S., Huynh,K., Zhang,C.H., Jorgensen,W.L. and Anderson,K.S. Exploring Possible Drug-Resistant Variants of SARS-CoV-2 Main Protease (M(pro)) with Noncovalent Preclinical Candidate, Mpro61 ACS Bio Med Chem Au (2025) 5, 215-226. PubMed Europe PubMed DOI PMC EPMC I
Knez,D., Proj,M., Bozovicar,K. and Gobec,S. alpha-Heteroarylthiomethyl ketones: Small molecule inhibitors of 3CL(pro) Acta Pharm (2025) 75, 283-297. PubMed Europe PubMed DOI
Kristensen,T., Normann,P. and Belsham,G.J. A conserved motif within the NSP2 of SARS-CoV-2 is required for processing of the distal NSP1/NSP2 junction by NSP3 Sci Rep (2025) 15, 25797-25797. PubMed Europe PubMed DOI PMC EPMC
Kumar,V., Zhu,J., Chenna,B.C., Hoffpauir,Z.A., Rademacher,A., Rogers,A.M., Tseng,C.T., Drelich,A., Farzandh,S., Lamb,A.L. and Meek,T.D. Dual Inhibitors of SARS-CoV-2 3CL Protease and Human Cathepsin L Containing Glutamine Isosteres Are Anti-CoV-2 Agents J Am Chem Soc (2025) PubMed Europe PubMed DOI I
Kyrychenko,A., Prud,M.V., Lohachova,K.O., Prezhdo,O.V. and Kalugin,O.N. Native Folding Stability of the Main Protease of Coronavirus SARS-CoV-2 on a Gold Surface J Phys Chem Lett (2025) 16, 11222-11229. PubMed Europe PubMed DOI
La,V.N.T., Kang,L. and Minh,D.D.L. Enzyme kinetics model for the coronavirus main protease including dimerization and ligand binding Biophys J (2025) PubMed Europe PubMed DOI I
Lee,H., Hwang,Y., Mulder,E.J., Song,Y., Choi,C., Rong,L., Azar,D.T. and Han,K.Y. Selective Degradation and Inhibition of SARS-CoV-2 3CL(pro) by MMP14 Reveals a Novel Strategy for COVID-19 Therapeutics Int J Mol Sci (2025) 26 PubMed Europe PubMed DOI PMC EPMC
Lima,T.E., Moreira,E.G., Coelho,D.F., Cruz,C.H.B., Dhalia,R., Leite,B.H.S., Xavier,L.S., Illana,M.P., Wallau,G.L., Viana,I.F.T. and Lins,R.D. De Novo-Designed Miniprotein Inhibits the Enzymatic Activity of the SARS-CoV-2 Main Protease J Chem Inf Model (2025) PubMed Europe PubMed DOI
Liu,H., Zask,A., Forouhar,F., Iketani,S., Williams,A., Vaz,D.R., Habashi,D., Choi,K., Resnick,S.J., Hong,S.J., Lovett,D.H., Bai,T., Chavez,A., Ho,D.D. and Stockwell,B.R. Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening Nat Commun (2025) 16, 152-152. PubMed Europe PubMed DOI PMC EPMC
Liu,Y., Tang,H., Niu,T. and Wang,J. A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein-Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases J Chem Inf Model (2025) PubMed Europe PubMed DOI
Lu,J., Tang,Y., Li,H., Chen,X., Qin,P., Xu,J., Li,W. and Chen,L. Identifying Exifone as a Dual-Target Agent Targeting Both SARS-CoV-2 3CL Protease and the ACE2/S-RBD Interaction Among Clinical Polyphenolic Compounds Int J Mol Sci (2025) 26 PubMed Europe PubMed DOI PMC EPMC V
Lucini Paioni,A., Donnici,L., Nodari,R., Longo Minnolo,M., Ferraro,A., Alberico,A., Brindisi,M., Mejias Perez,E., Keppler,O.T., Summa,V., Guidotti,L.G., Albanese,M. and De Francesco,R. A rapid and robust luciferase-based reporter system to assess SARS-CoV-2 protease activity Virology (2025) 611, 110659-110659. PubMed Europe PubMed DOI
Ma,Y., Ye,C., Rahisuddin,R., Mahmoud,S.H., Cupic,A., Khalil,A.M., Castro,E., Jackson,N., Bayoumi,M., Gupta,Y.K., Garcia-Sastre,A., Plemper,R.K. and Martinez-Sobrido,L. Identification and characterization of a SARS-CoV-2 M (pro) G23 deletion ensitrelvir-resistant mutant bioRxiv (2025) PubMed Europe PubMed DOI PMC EPMC I
Mik,V., Benz,L.S., Voller,J., Dunzendorfer-Matt,T., Weiss,M.S. and Krystof,V. A patent review of Mpro protease inhibitors for the treatment of COVID-19 infections (2020 - present) Expert Opin Ther Pat (2025) , 1-19. PubMed Europe PubMed DOI I
Min,S.C., Seo,J.J., Jeong,J.H., Kim,B.K., Park,J.H., Lee,J.R., Lee,D.G., Lee,G.C., An,S.H., Baek,Y.H., Choi,Y.K., Choo,H., Park,H.Y., Kim,G., Jeon,B., Shin,S.C. and Song,M.S. A SARS-CoV-2 M(pro) mutation conferring ensitrelvir resistance paradoxically increases nirmatrelvir susceptibility Nat Commun (2025) 16, 10737-10737. PubMed Europe PubMed DOI PMC EPMC I
Mourot,L., Chaibi,F.Z., Bou-Karroum,N., Carre,P., Abengozar Munoz,A., Landry,V., Tarricone,A., Biela,A., Piveteau,C., Novikov,G., Dupre,E., Dubuisson,J., Belouzard,S., Leroux,F., Deprez,B., Hanoulle,X. and Charton,J. A new chemotype that opens the S2 * pocket of the 3CL protease exhibits antiviral activity against SARS-CoV-2 Eur J Med Chem (2025) 302, 118277-118277. PubMed Europe PubMed DOI
Porzberg,M.R.B., Groenewold,G.J.M., Lyoo,H., Jakob,A.K.M.H., Titulaer,W.H.C., Cavina,L., Poelaert,K.C.K., Zwaagstra,M., Dieteren,C.E.J., Lemmers,J.G.H., Hamdani,S.H., van Buuren,B.N.M., Ackerschott,B., Platteeuw,J., Michorius,J., Martina,B.E.E., Feiters,M.C., Girones,D., van Kuppeveld,F.J.M., van Hemert,M.J. and Rutjes,F.P.J.T. Peptidomimetic Phenoxymethyl Ketone Warheads as Potent Dual-Mode Inhibitors against SARS-CoV-2 M(pro) and Cathepsin J Med Chem (2025) PubMed Europe PubMed DOI I
Rao,Z., Yu,L., Tang,Z., Liu,S., Wang,S., Zhao,L., Zhong,Y., Peng,W., Zhang,Q., Zhang,W., Huang,X. and Liu,M. Discovery and evaluation of pyrimidine-2,4-dione derivatives as novel SARS-CoV-2 M(pro) inhibitors with antiviral effect Bioorg Chem (2025) 165, 109026-109026. PubMed Europe PubMed DOI I
Ren,J., Zhang,Z., Xia,Y., Zhao,D., Li,D. and Zhang,S. Research Progress on the Structure and Function, Immune Escape Mechanism, Antiviral Drug Development Methods, and Clinical Use of SARS-CoV-2 M(pro) Molecules (2025) 30 PubMed Europe PubMed DOI PMC EPMC V
Sa Magalhaes Serafim,M., Kronenberger,T., Francisco,K.R., de Sousa Reis,E.V., Goncalves de Oliveira,E., Marcelino E Oliveira, Serraglio Fortes,I., Maciel Fernandes,T.H., Barbosa da Silva,E., Fajtova,P., Skinner,D.E., Syed,R.O., Lage de Siqueira-Neto,J., Poso,A., Fernandes Mota,B.E., Alves Coelho-Dos-Reis,J.G., Santos Abrahao,J., Goncalves Maltarollo,V., O'Donoghue,A.J. and Caffrey,C.R. Discovery of benzyl carbamate inhibitors of coronavirus M(pro) enzymes from a legacy collection of cysteine protease inhibitors J Enzyme Inhib Med Chem (2025) 40, 2585619-2585619. PubMed Europe PubMed DOI PMC EPMC
Singh,A., Jangid,K., Nehul,S., Dhaka,P., Rani,R., Pareek,A., Sharma,G.K., Kumar,P. and Tomar,S. Structural and Mechanistic Insights into the Main Protease (Mpro) Dimer Interface Destabilization Inhibitor: Unveiling New Therapeutic Avenues against SARS-CoV-2 Biochemistry (2025) PubMed Europe PubMed DOI I
Spinelli,R., Humpola,M.V., Sanchis,I. and Siano,A.S. Cost-effective synthesis of a chromogenic substrate for SARS-CoV-2 M(pro) and development of a miniaturized high-throughput inhibition assay Methods Enzymol (2025) 723, 231-252. PubMed Europe PubMed DOI
Sreenivasan,S., Fontes,J.D. and Swint-Kruse,L. Dissecting the effects of single amino acid substitutions in SARS-CoV-2 Mpro Protein Sci (2025) 34, e70225-e70225. PubMed Europe PubMed DOI PMC EPMC
Stauffer,S.R. The Same and Not the Same: Discovery of S-892216, A Second-Generation Nonpeptidic Covalent 3CL Protease Inhibitor for Oral COVID-19 Therapeutics J Med Chem (2025) 68, 21095-21098. PubMed Europe PubMed DOI I
Stewart,J., Jia,R., Ali,M.A., Williams,B., Stone,K., Faddis,R., Hossain,M.S., McShan,A.C., Hossain,M.A. and Halim,M.A. Structure-Guided Temporin L Analogs Development to Inhibit the Main Protease of SARS-CoVƒ_'2 ACS Med Chem Lett (2025) 16, 1963-1970. PubMed Europe PubMed DOI PMC EPMC
Sun,X. and Ryde,U. Reproducibility of QM/MM Calculations for the SARS-CoV-2 Main Protease J Chem Theory Comput (2025) PubMed Europe PubMed DOI
Thuy La,V.N., Kang,L. and Minh,D.D.L. Enzyme kinetics model for the coronavirus main protease including dimerization and ligand binding bioRxiv (2025) PubMed Europe PubMed DOI PMC EPMC I
Tsuji,K., Kobayakawa,T., Higashi-Kuwata,N., Ishii,T., Shinohara,K., Yamamoto,R., Miura,Y., Wada,N., Mitsuya,H. and Tamamura,H. SARS-CoVƒ_'2 Main Protease Inhibitors Containing 5ƒ_'Substituted Benzothiazole-2-carbonyl Moieties at the P1' Site and Their Derivatives ACS Omega (2025) 10, 41608-41619. PubMed Europe PubMed DOI PMC EPMC I
Unoh,Y., Hirai,K., Uehara,S., Kawashima,S., Nobori,H., Sato,J., Shibayama,H., Hori,A., Nakahara,K., Kurahashi,K., Takamatsu,M., Yamamoto,S., Zhang,Q., Tanimura,M., Dodo,R., Maruyama,Y., Sawa,H., Watari,R., Miyano,T., Kato,T., Sato,T. and Tachibana,Y. Discovery of the Clinical Candidate S-892216: A Second-Generation of SARS-CoV-2 3CL Protease Inhibitor for Treating COVID-19 J Med Chem (2025) PubMed Europe PubMed DOI I
Wang,J., Sang,X., Zheng,W., Chan,J.F.W., Zhou,J., Xu,Y., Han,P., Feng,Y., Fu,L., Tsang,J.O.L., Yuan,S., Ciechanover,A., An,J., Yuen,K.Y., Qi,J. and Huang,Z. Discovery of a potent covalent inhibitor that unusually distorts the catalytic dyad of SARS-CoV-2 main protease J Virol (2025) , e0065825-e0065825. PubMed Europe PubMed DOI I
Wang,X., Chen,L., Chang,X., Yi,X., Yu,W. and Wang,R. Investigating the inhibition of benzimidazole derivatives on SARS-CoV-2 M(pro) by enzyme activity inhibition, spectroscopy, and molecular docking J Biomol Struct Dyn (2025) , 1-16. PubMed Europe PubMed DOI
Weerawarna,P.M. How Polyproline Type II Conformation at P(2) Residues Influences the Success of Proline-Based Peptidyl Inhibitors Against Coronavirus Main Protease Biochemistry (2025) 64, 533-546. PubMed Europe PubMed DOI
Wei,C., Li,Y., Guo,L., Shao,Z. and Diao,H. Development of Peptidomimetic PROTACs as Potential Degraders of 3-Chymotrypsin-like Protease of SARS-CoV-2 Int J Mol Sci (2025) 26 PubMed Europe PubMed DOI PMC EPMC
Wyllie,M.K., Biswas,R.G., Vishwakarma,J., Esler,M.A., Rollie,J.A., Aihara,H., Harris,R.S. and Harki,D.A. A Novel Fluorescence Polarization Binding Assay for the Main Protease (M(pro)) of SARS-CoVƒ_'2 ACS Pharmacol Transl Sci (2025) 8, 4055-4069. PubMed Europe PubMed DOI PMC EPMC
Yuan,S., Wang,J., Sang,X., Xie,Y., Feng,Y., Poon,V.K.M., Chan,C.C.S., Tsang,J.O.L., Chik,K.K.H., Zhou,J., Xu,Y., Han,P., Zheng,W., Fu,L., Huang,L.S.M., Wu,M., An,J., Yuen,K.Y., Qi,J., Huang,Z. and Chan,J.F.W. Structure-guided discovery of a small molecule inhibitor of SARS-CoV-2 main protease with potent in vitro and in vivo antiviral activities J Virol (2025) , e0100125-e0100125. PubMed Europe PubMed DOI I
Zhang,M., Wang,C., Feng,L., Yang,Q., Cao,Y., Zhao,Y., Zhang,J., Wang,Y., Rao,Z. and Zhang,B. Targeting SARS-CoV-2 main protease for the discovery of a broad-spectrum COVID-19 inhibitor by intensive multi-tiered validation Acta Pharm Sin B (2025) 15, 5789-5802. PubMed Europe PubMed DOI PMC EPMC I
Zhang,Q., Ma,A.X., Chen,J.X., Cheng,Y., Ye,Q.Q., Liu,S.L., Wang,Z.G. and Pang,D.W. A Dual-Response Quantum Dot Biosensor for Viral Protease and Nucleic Acid Detection Anal Chem (2025) 97, 21697-21706. PubMed Europe PubMed DOI
Zhou,Y., Gammeltoft,K.A., Tjornelund-Sjursen,H.D., Ryberg,L.A., Offersgaard,A., Czarnota,A., Duan,Z., Pham,L.V., Fahnoe,U., Peters,G.H.J., Ramirez,S., Bukh,J. and Gottwein,J.M. SARS-CoV-2 Mpro inhibitor ensitrelvir: asymmetrical cross-resistance with nirmatrelvir and emerging resistance hotspots Emerg Microbes Infect (2025) 14, 2552716-2552716. PubMed Europe PubMed DOI PMC EPMC I
Zhou,Z.X., Zhang,H.X. and Zheng,Q. Generation of SARS-CoV-2 dual-target candidate inhibitors through 3D equivariant conditional generative neural networks J Pharm Anal (2025) 15, 101229-101229. PubMed Europe PubMed DOI PMC EPMC
Zvornicanin,S.N., Shaqra,A.M., Flynn,J., Carias Martinez,H., Jia,W., Moquin,S., Dovala,D., Bolon,D.N., Kurt Yilmaz,N. and Schiffer,C.A. Molecular mechanisms of drug resistance and compensation in SARS-CoV-2 main protease: the interplay between E166 and L50 MBio (2025) , e0406824-e0406824. PubMed Europe PubMed DOI I

2024

Albani,S., Costanzi,E., Hoang,G.L., Kuzikov,M., Frings,M., Ansari,N., Demitri,N., Nguyen,T.T., Rizzi,V., Schulz,J.B., Bolm,C., Zaliani,A., Carloni,P., Storici,P. and Rossetti,G. Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease J Chem Inf Model (2024) 64, 892-904. PubMed Europe PubMed DOI PMC EPMC
Allerton,C.M.N., Arcari,J.T., Aschenbrenner,L.M., Avery,M., Bechle,B.M., Behzadi,M.A., Boras,B., Buzon,L.M., Cardin,R.D., Catlin,N.R., Carlo,A.A., Coffman,K.J., Dantonio,A., Di,L., Eng,H., Farley,K.A., Ferre,R.A., Gernhardt,S.S., Gibson,S.A., Greasley,S.E., Greenfield,S.R., Hurst,B.L., Kalgutkar,A.S., Kimoto,E., Lanyon,L.F., Lovett,G.H., Lian,Y., Liu,W., Martinez Alsina,L.A., Noell,S., Obach,R.S., Owen,D.R., Patel,N.C., Rai,D.K., Reese,M.R., Rothan,H.A., Sakata,S., Sammons,M.F., Sathish,J.G., Sharma,R., Steppan,C.M., Tuttle,J.B., Verhoest,P.R., Wei,L., Yang,Q., Yurgelonis,I. and Zhu,Y. A Second-Generation Oral SARS-CoV-2 Main Protease Inhibitor Clinical Candidate for the Treatment of COVID-19 J Med Chem (2024) 67, 13550-13571. PubMed Europe PubMed DOI I
Altincekic,N., Jores,N., Lohr,F., Richter,C., Ehrhardt,C., Blommers,M.J.J., Berg,H., Ozturk,S., Gande,S.L., Linhard,V., Orts,J., Abi Saad,M.J., Butikofer,M., Kaderli,J., Karlsson,B.G., Brath,U., Hedenstrom,M., Grobner,G., Sauer,U.H., Perrakis,A., Langer,J., Banci,L., Cantini,F., Fragai,M., Grifagni,D., Barthel,T., Wollenhaupt,J., Weiss,M.S., Robertson,A., Bax,A., Sreeramulu,S. and Schwalbe,H. Targeting the Main Protease (M(pro), nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies ACS Chem Biol (2024) 19, 563-574. PubMed Europe PubMed DOI PMC EPMC
Alugubelli,Y.R., Xiao,J., Khatua,K., Kumar,S., Sun,L., Ma,Y., Ma,X.R., Vulupala,V.R., Atla,S., Blankenship,L.R., Coleman,D., Xie,X., Neuman,B.W., Liu,W.R. and Xu,S. Discovery of First-in-Class PROTAC Degraders of SARS-CoV-2 Main Protease J Med Chem (2024) 67, 6495-6507. PubMed Europe PubMed DOI PMC EPMC
Amorim,V.M.F., Soares,E.P., Ferrari,A.S.A., Merighi,D.G.S., de Souza,R.F., Guzzo,C.R. and Souza,A.S. 3-Chymotrypsin-like Protease (3CLpro) of SARS-CoV-2: Validation as a Molecular Target, Proposal of a Novel Catalytic Mechanism, and Inhibitors in Preclinical and Clinical Trials Viruses (2024) 16 PubMed Europe PubMed DOI PMC EPMC V
Aniana,A., Nashed,N.T., Ghirlando,R., Drago,V.N., Kovalevsky,A. and Louis,J.M. Characterization of alternate encounter assemblies of SARS-CoV-2 main protease J Biol Chem (2024) , 107675-107675. PubMed Europe PubMed DOI I
Bairagya,H.R., Tasneem,A. and Sarmadhikari,D. Structural and thermodynamic properties of conserved water molecules in Mpro native: A combined approach by MD simulation and Grid Inhomogeneous Solvation Theory Proteins (2024) 92, 735-749. PubMed Europe PubMed DOI
Bhat,Z.A., Khan,M.M., Rehman,A., Iqbal,J., Sanjeev,B.S. and Madhumalar,A. MD simulations indicate Omicron P132H of SARS-CoV-2 M(pro) is a potential allosteric mutant involved in modulating the dynamics of catalytic site entry loop Int J Biol Macromol (2024) 262, 130077-130077. PubMed Europe PubMed DOI
Biernacki,K., Ciupak,O., Dasko,M., Rachon,J., Flis,D., Budka,J., Inkielewicz-Stepniak,I., Czaja,A., Rak,J. and Demkowicz,S. Development of potent and effective SARS-CoV-2 main protease inhibitors based on maleimide analogs for the potential treatment of COVID-19 J Enzyme Inhib Med Chem (2024) 39, 2290910-2290910. PubMed Europe PubMed DOI PMC EPMC I
Blankenship,L.R., Yang,K.S., Vulupala,V.R., Alugubelli,Y.R., Khatua,K., Coleman,D., Ma,X.R., Sankaran,B., Cho,C.D., Ma,Y., Neuman,B.W., Xu,S. and Liu,W.R. SARS-CoV-2 Main Protease Inhibitors That Leverage Unique Interactions with the Solvent Exposed S3 Site of the Enzyme ACS Med Chem Lett (2024) 15, 950-957. PubMed Europe PubMed DOI PMC EPMC
Butalewicz,J.P., Sipe,S.N., Juetten,K.J., James,V.K., Kim,K., Zhang,Y.J., Meek,T.D. and Brodbelt,J.S. Insights into the Main Protease of SARS-CoV-2: Thermodynamic Analysis, Structural Characterization, and the Impact of Inhibitors Anal Chem (2024) 96, 15898-15906. PubMed Europe PubMed DOI
Cesar Ramos de Jesus,H., Solis,N., Machado,Y., Pablos,I., Bell,P.A., Kappelhoff,R., Grin,P.M., Sorgi,C.A., Butler,G.S. and Overall,C.M. Optimization of quenched fluorescent peptide substrates of SARS-CoV-2 3CL(pro) main protease (Mpro) from proteomic identification of P6-P6' active site specificity J Virol (2024) , e0004924-e0004924. PubMed Europe PubMed DOI
Chaibi,F.Z., Brier,L., Carre,P., Landry,V., Desmarets,L., Tarricone,A., Cantrelle,F.X., Moschidi,D., Herledan,A., Biela,A., Bourgeois,F., Ribes,C., Ikherbane,S., Malessan,M., Dubuisson,J., Belouzard,S., Hanoulle,X., Leroux,F., Deprez,B. and Charton,J. N-acylbenzimidazoles as selective Acylators of the catalytic cystein of the coronavirus 3CL protease Eur J Med Chem (2024) 276, 116707-116707. PubMed Europe PubMed DOI I
Chen,P., Wu,L., Qin,B., Yao,H., Xu,D., Cui,S. and Zhao,L. Computational Insights into Acrylamide Fragment Inhibition of SARS-CoV-2 Main Protease Curr Issues Mol Biol (2024) 46, 12847-12865. PubMed Europe PubMed DOI PMC EPMC
Chen,X., Huang,X., Ma,Q., Kuzmic,P., Zhou,B., Zhang,S., Chen,J., Xu,J., Liu,B., Jiang,H., Zhang,W., Yang,C., Wu,S., Huang,J., Li,H., Long,C., Zhao,X., Xu,H., Sheng,Y., Guo,Y., Niu,C., Xue,L., Xu,Y., Liu,J., Zhang,T., Spencer,J., Zhu,Z., Deng,W., Chen,X., Chen,S.H., Zhong,N., Xiong,X. and Yang,Z. Preclinical evaluation of the SARS-CoV-2 M(pro) inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir Nat Microbiol (2024) 9, 1075-1088. PubMed Europe PubMed DOI PMC EPMC I
Cheng,S., Feng,Y., Li,W., Liu,T., Lv,X., Tong,X., Xi,G., Ye,X. and Li,X. Development of novel antivrial agents that induce the degradation of the main protease of human-infecting coronaviruses Eur J Med Chem (2024) 275, 116629-116629. PubMed Europe PubMed DOI I
Choudhary,M.K., Ansari,K., Junghare,V., Nayak,S.K., Hazra,S. and Mula,S. A Facile Synthesis of 3-Substituted Coumarins and Investigation of Their 3CLpro Inhibition Activity Against SARS-CoV-2 ChemistryOpen (2024) , e202400319-e202400319. PubMed Europe PubMed DOI
Ciaglia,T., Vestuto,V., Di Sarno,V., Musella,S., Smaldone,G., Di Matteo,F., Napolitano,V., Miranda,M.R., Pepe,G., Basilicata,M.G., Novi,S., Capolupo,I., Bifulco,G., Campiglia,P., Gomez-Monterrey,I., Snoeck,R., Andrei,G., Manfra,M., Ostacolo,C., Lauro,G. and Bertamino,A. Peptidomimetics as potent dual SARS-CoV-2 cathepsin-L and main protease inhibitors: In silico design, synthesis and pharmacological characterization Eur J Med Chem (2024) 266, 116128-116128. PubMed Europe PubMed DOI I
de Souza,L.G., Penna,E.A., Rosa,A.S., da Silva,J.C., Schaeffer,E., Guimaraes,J.V., de Paiva,D.M., de Souza,V.C., Ferreira,V.N.S., Souza,D.D.C., Roxo,S., Conceicao,G.B., Constant,L.E.C., Frenzel,G.B., Landim,M.J.N., Baltazar,M.L.P., Silva,C.C., Brand,A.L.M., Nunes,J.S., Montagnoli,T.L., Zapata-Sudo,G., Alves,M.A., Allonso,D., Goliatt,P.V.Z.C., Miranda,M.D. and da Silva,A.J.M. Benzocarbazoledinones as SARS-CoV-2 Replication Inhibitors: Synthesis, Cell-Based Studies, Enzyme Inhibition, Molecular Modeling, and Pharmacokinetics Insights Viruses (2024) 16 PubMed Europe PubMed DOI PMC EPMC I
Desantis,J., Bazzacco,A., Eleuteri,M., Tuci,S., Bianconi,E., Macchiarulo,A., Mercorelli,B., Loregian,A. and Goracci,L. Design, synthesis, and biological evaluation of first-in-class indomethacin-based PROTACs degrading SARS-CoV-2 main protease and with broad-spectrum antiviral activity Eur J Med Chem (2024) 268, 116202-116202. PubMed Europe PubMed DOI
Devoy,C., Flores Bueso,Y., Buckley,S., Walker,S. and Tangney,M. Synthetic protein protease sensor platform Front Bioeng Biotechnol (2024) 12, 1347953-1347953. PubMed Europe PubMed DOI PMC EPMC
Diogo,M.A., Cabral,A.G.T. and de Oliveira,R.B. Advances in the Search for SARS-CoV-2 M(pro) and PL(pro) Inhibitors Pathogens (2024) 13 PubMed Europe PubMed DOI PMC EPMC V
Dou,X., Sun,Q., Liu,Y., Lu,Y., Zhang,C., Xu,G., Xu,Y., Huo,T., Zhao,X., Su,L., Xing,Y., Lai,L. and Jiao,N. Discovery of 3-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrazin derivatives as SARS-CoV-2 main protease inhibitors through virtual screening and biological evaluation Bioorg Med Chem Lett (2024) 97, 129547-129547. PubMed Europe PubMed DOI I
Evans,D., Sheraz,S. and Lau,A. SARS-CoV-2 3CLPro Dihedral Angles Reveal Allosteric Signaling bioRxiv (2024) PubMed Europe PubMed DOI PMC EPMC
Fagnani,L., Bellio,P., Di Giulio,A., Nazzicone,L., Iorio,R., Petricca,S., Franceschini,N., Bertarini,L., Tondi,D. and Celenza,G. Mechanism of non-competitive inhibition of the SARS-CoV-2 3CL protease dimerization: Therapeutic and clinical promise of the lichen secondary metabolite perlatolinic acid Heliyon (2024) 10, e38445-e38445. PubMed Europe PubMed DOI PMC EPMC
Feys,J.R., Edwards,K., Joyce,M.A., Saffran,H.A., Shields,J.A., Garcia,K., Tyrrell,D.L. and Fischer,C. Peptide Aldehydes Incorporating Thiazol-4-yl Alanine Are Potent In Vitro Inhibitors of SARS-CoV-2 Main Protease ACS Med Chem Lett (2024) 15, 2046-2052. PubMed Europe PubMed DOI PMC EPMC I
Fornasier,E., Fabbian,S., Shehi,H., Enderle,J., Gatto,B., Volpin,D., Biondi,B., Bellanda,M., Giachin,G., Sosic,A. and Battistutta,R. Allostery in homodimeric SARS-CoV-2 main protease Commun Biol (2024) 7, 1435-1435. PubMed Europe PubMed DOI PMC EPMC
Fukumoto,Y., Suzuki,N., Hara,R., Tanaka,Y.K. and Ogra,Y. Development of a Biosafety Level 1 Cellular Assay for Identifying Small-Molecule Antivirals Targeting the Main Protease of SARS-CoV-2: Evaluation of Cellular Activity of GC376, Boceprevir, Carmofur, Ebselen, and Selenoneine Int J Mol Sci (2024) 25 PubMed Europe PubMed DOI PMC EPMC I
Funk,L.M., Poschmann,G., Rabe von Pappenheim,F., Chari,A., Stegmann,K.M., Dickmanns,A., Wensien,M., Eulig,N., Paknia,E., Heyne,G., Penka,E., Pearson,A.R., Berndt,C., Fritz,T., Bazzi,S., Uranga,J., Mata,R.A., Dobbelstein,M., Hilgenfeld,R., Curth,U. and Tittmann,K. Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design Nat Commun (2024) 15, 411-411. PubMed Europe PubMed DOI PMC EPMC
Gevorgyan,S., Khachatryan,H., Shavina,A., Gharaghani,S. and Zakaryan,H. Targeting SARS-CoV-2 main protease: a comprehensive approach using advanced virtual screening, molecular dynamics, and in vitro validation Virol J (2024) 21, 330-330. PubMed Europe PubMed DOI PMC EPMC
Grifagni,D., Lenci,E., De Santis,A., Orsetti,A., Barracchia,C.G., Tedesco,F., Bellini Puglielli,R., Lucarelli,F., Lauriola,A., Assfalg,M., Cantini,F., Calderone,V., Guardavaccaro,D., Trabocchi,A., D'Onofrio,M. and Ciofi-Baffoni,S. Development of a GC-376 Based Peptidomimetic PROTAC as a Degrader of 3-Chymotrypsin-like Protease of SARS-CoV-2 ACS Med Chem Lett (2024) 15, 250-257. PubMed Europe PubMed DOI PMC EPMC I
Grin,P.M., Baid,K., de Jesus,H.C.R., Kozarac,N., Bell,P.A., Jiang,S.Z., Kappelhoff,R., Butler,G.S., Leborgne,N.G.F., Pan,C., Pablos,I., Machado,Y., Vederas,J.C., Kim,H., Benarafa,C., Banerjee,A. and Overall,C.M. SARS-CoV-2 3CL(pro) (main protease) regulates caspase activation of gasdermin-D/E pores leading to secretion and extracellular activity of 3CL(pro) Cell Rep (2024) 43, 115080-115080. PubMed Europe PubMed DOI
Haghir Ebrahim Abadi,M.H., Ghasemlou,A., Bayani,F., Sefidbakht,Y., Vosough,M., Mozaffari-Jovin,S. and Uversky,V.N. AI-driven covalent drug design strategies targeting main protease (m(pro)) against SARS-CoV-2: structural insights and molecular mechanisms J Biomol Struct Dyn (2024) , 1-29. PubMed Europe PubMed DOI V I
Handa,Y., Okuwaki,K., Kawashima,Y., Hatada,R., Mochizuki,Y., Komeiji,Y., Tanaka,S., Furuishi,T., Yonemochi,E., Honma,T. and Fukuzawa,K. Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug, by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations J Phys Chem B (2024) 128, 2249-2265. PubMed Europe PubMed DOI PMC EPMC I
Hattori,S.I., Bulut,H., Hayashi,H., Kishimoto,N., Takamune,N., Hasegawa,K., Furusawa,Y., Yamayoshi,S., Murayama,K., Tamamura,H., Li,M., Wlodawer,A., Kawaoka,Y., Misumi,S. and Mitsuya,H. Structural and virologic mechanism of the emergence of resistance to M(pro) inhibitors in SARS-CoV-2 Proc Natl Acad Sci U S A (2024) 121, e2404175121-e2404175121. PubMed Europe PubMed DOI
Huang,L., Gish,M., Boehlke,J., Jeep,R.H. and Chen,C. Assay Development and Validation for Innovative Antiviral Development Targeting the N-Terminal Autoprocessing of SARS-CoV-2 Main Protease Precursors Viruses (2024) 16 PubMed Europe PubMed DOI PMC EPMC
Hue,B.T.B., Nguyet Huong Giang,H., Nguyen,C.Q., Chou,F.P., La Duc Thanh,D., Tran,Q., Hieu,V.T., Hoang Phuong Mai,L., Lin,H.C. and Wu,T.K. Discovery of a novel benzimidazole conjugated quinazolinone derivative as a promising SARS-CoV-2 3CL protease inhibitor RSC Adv (2024) 14, 33820-33829. PubMed Europe PubMed DOI PMC EPMC I
Ibrahim,M., Sun,X., de Oliveira,V.M., Liu,R., Clayton,J., Kilani,H.E., Shen,J. and Hilgenfeld,R. Why is the Omicron main protease of SARS-CoV-2 less stable than its wild-type counterpart? A crystallographic, biophysical, and theoretical study of the free enzyme and its complex with inhibitor 13b-K bioRxiv (2024) PubMed Europe PubMed DOI PMC EPMC
Janin,Y.L. On the origins of SARS-CoV-2 main protease inhibitors RSC Med Chem (2024) 15, 81-118. PubMed Europe PubMed DOI PMC EPMC V I
Jiang,H., Zou,X., Zhou,X., Zhang,J. and Li,J. Crystal structure of SARS-CoV-2 main protease (M(pro)) mutants in complex with the non-covalent inhibitor CCF0058981 Biochem Biophys Res Commun (2024) 692, 149352-149352. PubMed Europe PubMed DOI I
Jiang,H., Li,W., Zhou,X., Zhang,J. and Li,J. Crystal structures of coronaviral main proteases in complex with the non-covalent inhibitor X77 Int J Biol Macromol (2024) 276, 133706-133706. PubMed Europe PubMed DOI I
Kenward,C., Vuckovic,M., Paetzel,M. and Strynadka,N.C.J. Kinetic comparison of all eleven viral polyprotein cleavage site processing events by SARS-CoV-2 Main Protease using a linked protein FRET platform J Biol Chem (2024) , 107367-107367. PubMed Europe PubMed DOI
Khachatryan,H., Matevosyan,M., Harutyunyan,V., Gevorgyan,S., Shavina,A., Tirosyan,I., Gabrielyan,Y., Ayvazyan,M., Bozdaganyan,M., Fakhar,Z., Gharaghani,S. and Zakaryan,H. Computational evaluation and benchmark study of 342 crystallographic holo-structures of SARS-CoV-2 Mpro enzyme Sci Rep (2024) 14, 14255-14255. PubMed Europe PubMed DOI PMC EPMC
Kovalevsky,A., Aniana,A., Coates,L., Ghirlando,R., Nashed,N.T. and Louis,J.M. Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease J Mol Biol (2024) 436, 168616-168616. PubMed Europe PubMed DOI I
Kovar,P., Richardson,P.L., Korepanova,A., Afanador,G.A., Stojkovic,V., Li,T., Schrimpf,M.R., Ng,T.I., Degoey,D.A., Gopalakrishnan,S.M. and Chen,J. Development of a Sensitive High-throughput Enzymatic Assay Capable of Measuring Sub-nanomolar Inhibitors of SARS-CoV2 Mpro SLAS Discov (2024) , 100179-100179. PubMed Europe PubMed DOI
Krismer,L., Schoppe,H., Rauch,S., Bante,D., Sprenger,B., Naschberger,A., Costacurta,F., Furst,A., Sauerwein,A., Rupp,B., Kaserer,T., von Laer,D. and Heilmann,E. Study of key residues in MERS-CoV and SARS-CoV-2 main proteases for resistance against clinically applied inhibitors nirmatrelvir and ensitrelvir Npj Viruses (2024) 2, 23-23. PubMed Europe PubMed DOI PMC EPMC I
Lee,E. and Rauscher,S. The Conformational Space of the SARS-CoV-2 Main Protease Active Site Loops Is Determined by Ligand Binding and Interprotomer Allostery Biochemistry (2024) PubMed Europe PubMed DOI
Li,F. and Zhang,J. Time-resolved fluorescence studies reveal differences in dynamic motion between main proteases of SARS-CoV-2 and SARS-CoV Int J Biol Macromol (2024) 287, 138313-138313. PubMed Europe PubMed DOI
Li,Q., Zhou,X., Wang,W., Xu,Q., Wang,Q. and Li,J. Structural basis of rosmarinic acid inhibitory mechanism on SARS-CoV-2 main protease Biochem Biophys Res Commun (2024) 724, 150230-150230. PubMed Europe PubMed DOI I
Liu,X., Ren,X., Hua,M., Liu,F., Ren,X., Sui,C., Li,Q., Luo,F., Jiang,Z., Xia,Z., Chen,J. and Yang,B. Progress of SARS-CoV-2 Main protease peptide-like inhibitors Chem Biol Drug Des (2024) 103, e14425-e14425. PubMed Europe PubMed DOI V
Mao,L., Shaabani,N., Zhang,X., Jin,C., Xu,W., Argent,C., Kushnareva,Y., Powers,C., Stegman,K., Liu,J., Xie,H., Xu,C., Bao,Y., Xu,L., Zhang,Y., Yang,H., Qian,S., Hu,Y., Shao,J., Zhang,C., Li,T., Li,Y., Liu,N., Lin,Z., Wang,S., Wang,C., Shen,W., Lin,Y., Shu,D., Zhu,Z., Kotoi,O., Kerwin,L., Han,Q., Chumakova,L., Teijaro,J., Royal,M., Brunswick,M., Allen,R., Ji,H., Lu,H. and Xu,X. Olgotrelvir, a dual inhibitor of SARS-CoV-2 M(pro) and cathepsin L, as a standalone antiviral oral intervention candidate for COVID-19 Med (2024) 5, 169-171. PubMed Europe PubMed DOI I
Mao,L., Shaabani,N., Zhang,X., Jin,C., Xu,W., Argent,C., Kushnareva,Y., Powers,C., Stegman,K., Liu,J., Xie,H., Xu,C., Bao,Y., Xu,L., Zhang,Y., Yang,H., Qian,S., Hu,Y., Shao,J., Zhang,C., Li,T., Li,Y., Liu,N., Lin,Z., Wang,S., Wang,C., Shen,W., Lin,Y., Shu,D., Zhu,Z., Kotoi,O., Kerwin,L., Han,Q., Chumakova,L., Teijaro,J., Royal,M., Brunswick,M., Allen,R., Ji,H., Lu,H. and Xu,X. Olgotrelvir, a dual inhibitor of SARS-CoV-2 M(pro) and cathepsin L, as a standalone antiviral oral intervention candidate for COVID-19 Med (2024) 5, 42-61. PubMed Europe PubMed DOI I
Martinusen,S.G., Slaton,E.W., Nelson,S.E., Pulgar,M.A., Besu,J.T., Simas,C.F. and Denard,C.A. Modular and integrative activity reporters enhance biochemical studies in the yeast ER Protein Eng Des Sel (2024) 37 PubMed Europe PubMed DOI PMC EPMC
Moon,C., Porges,E., Roberts,A. and Bacon,J. A combination of nirmatrelvir and ombitasvir boosts inhibition of SARS-CoV-2 replication Antiviral Res (2024) 225, 105859-105859. PubMed Europe PubMed DOI I
Nguyen,H.T., Nguyen,N.T., Le,T.T., Pham,X.T., Pham,H.L., Le,H.T., Phan,T.N. and Dinh,N.T. Improved expression and purification of highly-active 3 chymotrypsin-like protease from SARS-CoV-2 Protein Expr Purif (2024) 215, 106414-106414. PubMed Europe PubMed DOI
Novotny,P., Humpolickova,J., Novakova,V., Stanchev,S., Strisovsky,K., Zgarbova,M., Weber,J., Krystufek,R., Starkova,J., Hradilek,M., Moravcova,A., Gunterova,J., Bach,K., Majer,P., Konvalinka,J. and Majerova,T. The zymogenic form of SARS-CoV-2 main protease: A discrete target for drug discovery J Biol Chem (2024) , 108079-108079. PubMed Europe PubMed DOI
Pan,F., Zhou,Q., Yan,M., Yang,S., Hu,R., Chen,Y., Wen,Y., Chao,Y., Xie,C., Ou,W., Li,Y., Zhang,H., Guo,D. and Zhang,X. Development of pyrimidone derivatives as nonpeptidic and noncovalent 3-chymotrypsin-like protease (3CL(pro)) inhibitors with anti-coronavirus activities Bioorg Chem (2024) 154, 107988-107988. PubMed Europe PubMed DOI I
Pandit,S., Duchow,M., Chao,W., Capasso,A. and Samanta,D. DNA-Barcoded Plasmonic Nanostructures for Activity-Based Protease Sensing Angew Chem Int Ed Engl (2024) 63, e202310964-e202310964. PubMed Europe PubMed DOI
Papini,C., Ullah,I., Ranjan,A.P., Zhang,S., Wu,Q., Spasov,K.A., Zhang,C., Mothes,W., Crawford,J.M., Lindenbach,B.D., Uchil,P.D., Kumar,P., Jorgensen,W.L. and Anderson,K.S. Proof-of-concept studies with a computationally designed M(pro) inhibitor as a synergistic combination regimen alternative to Paxlovid Proc Natl Acad Sci U S A (2024) 121, e2320713121-e2320713121. PubMed Europe PubMed DOI PMC EPMC I
Peng,J.Q., Xiao,Y.Q., Long,J., Zhang,S.S., Zhu,Y.Y. and Gu,S.X. Design, synthesis, and biological evaluation of dithiocarbamate derivatives as SARS-CoV-2 M(pro) inhibitors Bioorg Med Chem Lett (2024) 114, 130011-130011. PubMed Europe PubMed DOI I
Previti,S., Ettari,R., Calcaterra,E., Roggia,M., Natale,B., Weldert,A.C., Muller-Ruttloff,C., Salisch,F., Irto,A., Cigala,R.M., Ziebuhr,J., Schirmeister,T., Cosconati,S. and Zappala,M. Identification of Dual Inhibitors Targeting Main Protease (M(pro)) and Cathepsin L as Potential Anti-SARS-CoV-2 Agents ACS Med Chem Lett (2024) 15, 602-609. PubMed Europe PubMed DOI PMC EPMC
Reinke,P.Y.A., Schubert,R., Oberthur,D., Galchenkova,M., Rahmani Mashhour,A., Gunther,S., Chretien,A., Round,A., Seychell,B.C., Norton-Baker,B., Kim,C., Schmidt,C., Koua,F.H.M., Tolstikova,A., Ewert,W., Pena Murillo,G.E., Mills,G., Kirkwood,H., Brognaro,H., Han,H., Koliyadu,J., Schulz,J., Bielecki,J., Lieske,J., Maracke,J., Knoska,J., Lorenzen,K., Brings,L., Sikorski,M., Kloos,M., Vakili,M., Vagovic,P., Middendorf,P., de Wijn,R., Bean,R., Letrun,R., Han,S., Falke,S., Geng,T., Sato,T., Srinivasan,V., Kim,Y., Yefanov,O.M., Gelisio,L., Beck,T., Dore,A.S., Mancuso,A.P., Betzel,C., Bajt,S., Redecke,L., Chapman,H.N., Meents,A., Turk,D., Hinrichs,W. and Lane,T.J. SARS-CoV-2 M(pro) responds to oxidation by forming disulfide and NOS/SONOS bonds Nat Commun (2024) 15, 3827-3827. PubMed Europe PubMed DOI PMC EPMC
Rocho,F.R., Snipas,S.J., Shamim,A., Rut,W., Drag,M., Montanari,C.A. and Salvesen,G.S. Differential specificity of SARS-CoV-2 main protease variants on peptide versus protein-based substrates FEBS J (2024) 291, 61-69. PubMed Europe PubMed DOI
Sancineto,L., Mangiavacchi,F., Dabrowska,A., Pacula-Miszewska,A.J., Obieziurska-Fabisiak,M., Scimmi,C., Ceccucci,V., Kong,J., Zhao,Y., Ciancaleoni,G., Nascimento,V., Rizzuti,B., Bortoli,M., Orian,L., Kula-Pacurar,A., Yang,H., Scianowski,J., Lei,Y., Pyrc,K. and Santi,C. New insights in the mechanism of the SARS-CoV-2 M(pro) inhibition by benzisoselenazolones and diselenides Sci Rep (2024) 14, 24751-24751. PubMed Europe PubMed DOI PMC EPMC
Shawky,A.M., Almalki,F.A., Alzahrani,H.A., Abdalla,A.N., Youssif,B.G.M., Ibrahim,N.A., Gamal,M., El-Sherief,H.A.M., Abdel-Fattah,M.M., Hefny,A.A., Abdelazeem,A.H. and Gouda,A.M. Covalent small-molecule inhibitors of SARS-CoV-2 Mpro: Insights into their design, classification, biological activity, and binding interactions Eur J Med Chem (2024) 277, 116704-116704. PubMed Europe PubMed DOI V I
Shen,S., Guo,H., Li,Y., Zhang,L., Tang,Y., Li,H., Li,X., Wang,P.H., Yu,X.F. and Wei,W. SARS-CoV-2 and oncolytic EV-D68-encoded proteases differentially regulate pyroptosis J Virol (2024) 98, e0190923-e0190923. PubMed Europe PubMed DOI PMC EPMC
Shen,W., Chen,X., Zhou,L., Cheng,Y., Zhang,Y., Jiang,X., Sun,H. and Shen,J. Discovery of the potent covalent inhibitor with an acrylate warhead for SARS-CoV-2 3CL protease Bioorg Med Chem Lett (2024) 112, 129942-129942. PubMed Europe PubMed DOI I
Sheng,Y.J., Kuo,S.A., Yang,T., Zhang,H.E., Russell,D.H., Yan,X., Xu,S., Liu,W.R. and Fierke,C.A. BRD4354 Is a Potent Covalent Inhibitor against the SARS-CoV-2 Main Protease Biochemistry (2024) PubMed Europe PubMed DOI I
Souza,B., Pontes,M., de,O.C., Sousa,F.d., Tizziani,T., Pollo,E., Dambros,B.P., Scotti,M.T., Steindel,M., Braga,A.L., Schirmeister,T., Assis,F.d. and Sandjo,L.P. Inhibitory Effects of Mangifera indica Secondary Metabolites and Their Synthetic Derivatives against SARS-CoV-2 M(pro) and NS2B/NS3 (ZIKV and DENV-2) ACS Omega (2024) 9, 44624-44638. PubMed Europe PubMed DOI PMC EPMC
Tan,Y., Yang,J., Wang,M., Peng,Q., Li,Y., Fu,L., Zhang,M., Wu,J., Yang,G., Hipolito,C.J., Zhang,Y., Qi,J., Shi,Y. and Yin,Y. De Novo Discovery of a Noncovalent Cell-Penetrating Bicyclic Peptide Inhibitor Targeting SARS-CoV-2 Main Protease J Med Chem (2024) 67, 20258-20274. PubMed Europe PubMed DOI
Tian,L., Qiang,T., Yang,X., Gao,Y., Zhai,X., Kang,K., Du,C., Lu,Q., Gao,H., Zhang,D., Xie,X. and Liang,C. Development of de-novo coronavirus 3-chymotrypsin-like protease (3CL(pro)) inhibitors since COVID-19 outbreak: A strategy to tackle challenges of persistent virus infection Eur J Med Chem (2024) 264, 115979-115979. PubMed Europe PubMed DOI
Tunon,I., Schillings,J., Ramos-Guzman,C.A. and Ruiz-Pernia,J.J. Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations Angew Chem Int Ed Engl (2024) , e202409527-e202409527. PubMed Europe PubMed DOI I
Vlachou,A., Nchioua,R., Regensburger,K., Kirchhoff,F. and Kmiec,D. A Gaussia luciferase reporter assay for the evaluation of coronavirus Nsp5/3CLpro activity Sci Rep (2024) 14, 20697-20697. PubMed Europe PubMed DOI PMC EPMC
Wang,Q., Ge,R., Wang,C., Elazab,A., Fang,Q. and Zhang,R. TDFFM: Transformer and Deep Forest Fusion Model for Predicting Coronavirus 3C-Like Protease Cleavage Sites IEEE/ACM Trans Comput Biol Bioinform (2024) PP PubMed Europe PubMed DOI
Wang,W.W., Zeng,P., Liu,T., Zhou,X.L., Lin,C., Guo,L., Wang,Q.S. and Li,J. Structural Basis of Main Proteases of Coronavirus Bound to Bofutrelvir J Mol Biol (2024) 436, 168784-168784. PubMed Europe PubMed DOI I
Wang,Z.Y., Ren,Y.M., Hu,S.W., Zhang,N.X., Dong,M.X., Li,Y., Yang,Y., Guo,Z.J., Xu,S.S., Chen,J., Goh,A.H. and Chen,X.Y. (19)F qNMR based pharmacokinetics, metabolism and mass balance studies of SARS-CoV-2-3CL protease inhibitor simnotrelvir (SIM0417) in humans Acta Pharmacol Sin (2024) PubMed Europe PubMed DOI I
Xia,S., Liang,E., Xu,L., Tan,L., Guo,X. and Cheng,K. Ultrasensitive Chemiluminescence Probes Designed from Covalent Inhibitors for SRAS-CoV-2 M(pro) Detection Anal Chem (2024) PubMed Europe PubMed DOI
Xu,J., Zhu,Q., Li,W., Yin,X. and Li,J. Structural basis for the inhibition of the HCoV-NL63 main protease M(pro) by X77 Biochem Biophys Res Commun (2024) 724, 150231-150231. PubMed Europe PubMed DOI I
Yamasaki,M., Saso,W., Yamamoto,T., Sato,M., Takagi,H., Hasegawa,T., Kozakura,Y., Yokoi,H., Ohashi,H., Tsuchimoto,K., Hashimoto,R., Fukushi,S., Uda,A., Muramatsu,M., Takayama,K., Maeda,K., Takahashi,Y., Nagase,T. and Watashi,K. Anti-SARS-CoV-2 gapmer antisense oligonucleotides targeting the main protease region of viral RNA Antiviral Res (2024) 230, 105992-105992. PubMed Europe PubMed DOI
Ye,J., Xu,T., Zhang,R., Liu,X., Zhang,C. and Chen,Y. Invalidating betulinic acid as a potential inhibitor against the main protease of SARS-CoV-2 via combined approaches Steroids (2024) 212, 109522-109522. PubMed Europe PubMed DOI
Zhou,N.E., Tang,S., Bian,X., Parai,M.K., Krieger,I.V., Flores,A., Jaiswal,P.K., Bam,R., Wood,J.L., Shi,Z., Stevens,L.J., Scobey,T., Diefenbacher,M.V., Moreira,F.R., Baric,T.J., Acharya,A., Shin,J., Rathi,M.M., Wolff,K.C., Riva,L., Bakowski,M.A., McNamara,C.W., Catanzaro,N.J., Graham,R.L., Schultz,D.C., Cherry,S., Kawaoka,Y., Halfmann,P.J., Baric,R.S., Denison,M.R., Sheahan,T.P. and Sacchettini,J.C. An oral non-covalent non-peptidic inhibitor of SARS-CoV-2 Mpro ameliorates viral replication and pathogenesis in vivo Cell Rep (2024) 43, 114929-114929. PubMed Europe PubMed DOI I
Zhou,X., Lu,X., Lin,C., Zou,X., Li,W., Zeng,X., Wang,J., Zeng,P., Wang,W., Zhang,J., Jiang,H. and Li,J. Structural basis for the inhibition of coronaviral main proteases by PF-00835231 Acta Biochim Biophys Sin (Shanghai) (2024) 56, 1813-1822. PubMed Europe PubMed DOI I

2023

Ahuja,R., Kaur,A., Kumari,G., Kumar,A., Kumar,S., Roy,A.K. and Majumdar,T. Enhanced expression and solubility of main protease (Mpro) of SARS-CoV-2 from E. coli Protein Expr Purif (2023) 211, 106337-106337. PubMed Europe PubMed DOI
Al Adem,K., Ferreira,J.C., Fadl,S. and Rabeh,W.M. pH profiles of 3-chymotrypsin-like protease (3CLpro) from SARS-CoV-2 elucidate its catalytic mechanism and a histidine residue critical for activity J Biol Chem (2023) 299, 102790-102790. PubMed Europe PubMed DOI PMC EPMC
Al Adem,K., Ferreira,J.C., Fadl,S., Mustafa,M. and Rabeh,W.M. Key Allosteric and Active Site Residues of SARS-CoV-2 3CLpro Are Promising Drug Targets Biochem J (2023) PubMed Europe PubMed DOI
Alugubelli,Y.R., Xiao,J., Khatua,K., Kumar,S., Ma,Y., Ma,X.R., Vulupala,V.R., Atla,S.R., Blankenship,L., Coleman,D., Neuman,B.W., Liu,W.R. and Xu,S. Discovery of First-in-Class PROTAC Degraders of SARS-CoV-2 Main Protease bioRxiv (2023) PubMed Europe PubMed DOI PMC EPMC
Aniana,A., Nashed,N.T., Ghirlando,R., Coates,L., Kneller,D.W., Kovalevsky,A. and Louis,J.M. Insights into the mechanism of SARS-CoV-2 main protease autocatalytic maturation from model precursors Commun Biol (2023) 6, 1159-1159. PubMed Europe PubMed DOI PMC EPMC
Anton,D.B., Galvez Bulhoes Pedreira,J., Zvirtes,M.L., Laufer,S.A., Ducati,R.G., Goettert,M. and Saraiva Macedo Timmers,L.F. Targeting SARS-CoV-2 Main Protease (MPro) with Kinase Inhibitors: A Promising Approach for Discovering Antiviral and Anti-inflammatory Molecules against SARS-CoV-2 J Chem Inf Model (2023) 63, 4138-4146. PubMed Europe PubMed DOI
Belenkaya,S.V., Merkuleva,I.A., Yarovaya,O.I., Chirkova,V.Y., Sharlaeva,E.A., Shanshin,D.V., Volosnikova,E.A., Vatsadze,S.Z., Khvostov,M.V., Salakhutdinov,N.F. and Shcherbakov,D.N. The main protease 3CLpro of the SARS-CoV-2 virus: how to turn an enemy into a helper Front Bioeng Biotechnol (2023) 11, 1187761-1187761. PubMed Europe PubMed DOI PMC EPMC
Bello,S.O., Imam,M.U., Bello,M.B., Yunusa,A., Ahmed Adamu,A., Shuaibu,A., Igumbor,E.U., Habib,Z.G., Popoola,M.A., Ochu,C.L., Yahaya Bello,A., Deeni,Y.Y. and Okoye,I. Erythromycin, retapamulin, pyridoxine, folic acid, and ivermectin inhibit cytopathic effect, papain-like protease, and M(PRO) enzymes of SARS-CoV-2 Front Cell Infect Microbiol (2023) 13, 1273982-1273982. PubMed Europe PubMed DOI PMC EPMC I
Boby,M.L., Fearon,D., Ferla,M., Filep,M., Koekemoer,L., Robinson,M.C., Chodera,J.D., Lee,A.A., London,N., von Delft,A., von Delft,F., Achdout,H., Aimon,A., Alonzi,D.S., Arbon,R., Aschenbrenner,J.C., Balcomb,B.H., Bar-David,E., Barr,H., Ben-Shmuel,A., Bennett,J., Bilenko,V.A., Borden,B., Boulet,P., Bowman,G.R., Brewitz,L., Brun,J., Bvnbs,S., Calmiano,M., Carbery,A., Carney,D.W., Cattermole,E., Chang,E., Chernyshenko,E., Clyde,A., Coffland,J.E., Cohen,G., Cole,J.C., Contini,A., Cox,L., Croll,T.I., Cvitkovic,M., De Jonghe,S., Dias,A., Donckers,K., Dotson,D.L., Douangamath,A., Duberstein,S., Dudgeon,T., Dunnett,L.E., Eastman,P., Erez,N., Eyermann,C.J., Fairhead,M., Fate,G., Fedorov,O., Fernandes,R.S., Ferrins,L., Foster,R., Foster,H., Fraisse,L., Gabizon,R., Garcia-Sastre,A., Gawriljuk,V.O., Gehrtz,P., Gileadi,C., Giroud,C., Glass,W.G., Glen,R.C., Glinert,I., Godoy,A.S., Gorichko,M., Gorrie-Stone,T., Griffen,E.J., Haneef,A., Hassell Hart,S., Heer,J., Henry,M., Hill,M., Horrell,S., Huang,Q.Y.J., Huliak,V.D., Hurley,M.F.D., Israely,T., Jajack,A., Jansen,J., Jnoff,E., Jochmans,D., John,T., Kaminow,B., Kang,L., Kantsadi,A.L., Kenny,P.W., Kiappes,J.L., Kinakh,S.O., Kovar,B., Krojer,T., La,V.N.T., Laghnimi-Hahn,S., Lefker,B.A., Levy,H., Lithgo,R.M., Logvinenko,I.G., Lukacik,P., Macdonald,H.B., MacLean,E.M., Makower,L.L., Malla,T.R., Marples,P.G., Matviiuk,T., McCorkindale,W., McGovern,B.L., Melamed,S., Melnykov,K.P., Michurin,O., Miesen,P., Mikolajek,H., Milne,B.F., Minh,D., Morris,A., Morris,G.M., Morwitzer,M.J., Moustakas,D., Mowbray,C.E., Nakamura,A.M., Neto,J.B., Neyts,J., Nguyen,L., Noske,G.D., Oleinikovas,V., Oliva,G., Overheul,G.J., Owen,C.D., Pai,R., Pan,J., Paran,N., Payne,A.M., Perry,B., Pingle,M., Pinjari,J., Politi,B., Powell,A., Psenak,V., Pulido,I., Puni,R., Rangel,V.L., Reddi,R.N., Rees,P., Reid,S.P., Reid,L., Resnick,E., Ripka,E.G., Robinson,R.P., Rodriguez-Guerra,J., Rosales,R., Rufa,D.A., Saar,K., Saikatendu,K.S., Salah,E., Schaller,D., Scheen,J., Schiffer,C.A., Schofield,C.J., Shafeev,M., Shaikh,A., Shaqra,A.M., Shi,J., Shurrush,K., Singh,S., Sittner,A., Sjo,P., Skyner,R., Smalley,A., Smeets,B., Smilova,M.D., Solmesky,L.J., Spencer,J., Strain-Damerell,C., Swamy,V., Tamir,H., Taylor,J.C., Tennant,R.E., Thompson,W., Thompson,A., Tomasio,S., Tomlinson,C.W.E., Tsurupa,I.S., Tumber,A., Vakonakis,I., van Rij,R.P., Vangeel,L., Varghese,F.S., Vaschetto,M., Vitner,E.B., Voelz,V., Volkamer,A., Walsh,M.A., Ward,W., Weatherall,C., Weiss,S., White,K.M., Wild,C.F., Witt,K.D., Wittmann,M., Wright,N., Yahalom-Ronen,Y., Yilmaz,N.K., Zaidmann,D., Zhang,I., Zidane,H., Zitzmann,N. and Zvornicanin,S.N. Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors Science (2023) 382, eabo7201-eabo7201. PubMed Europe PubMed DOI
Cardoso-Ortiz,J., Leyva-Ramos,S., Baines,K.M., Gomez-Duran,C.F.A., Hernandez-Lopez,H., Palacios-Can,F.J., Valcarcel-Gamino,J.A., Leyva-Peralta,M.A. and Razo-Hernandez,R.S. Novel ciprofloxacin and norfloxacin-tetrazole hybrids as potential antibacterial and antiviral agents: Targeting S. aureus topoisomerase and SARS-CoV-2-MPro J Mol Struct (2023) 1274, 134507-134507. PubMed Europe PubMed DOI PMC EPMC
Castillo-Garit,J.A., Canizares-Carmenate,Y., Pham-The,H., Perez-Donate,V., Torrens,F. and Perez-Gimenez,F. A Review of Computational Approaches Targeting SARS-CoV-2 Main Protease to the Discovery of New Potential Antiviral Compounds Curr Top Med Chem (2023) 23, 3-16. PubMed Europe PubMed DOI V
Chakraborty,C., Bhattacharya,M., Alshammari,A., Alharbi,M., Albekairi,T.H. and Zheng,C. Exploring the structural and molecular interaction landscape of nirmatrelvir and Mpro complex: The study might assist in designing more potent antivirals targeting SARS-CoV-2 and other viruses J Infect Public Health (2023) 16, 1961-1970. PubMed Europe PubMed DOI I
Chan,H.T.H., Oliveira,A.S.F., Schofield,C.J., Mulholland,A.J. and Duarte,F. Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease JACS Au (2023) 3, 1767-1774. PubMed Europe PubMed DOI PMC EPMC
Chan,L.C., Mat Yassim,A.S., Ahmad Fuaad,A.A.H., Leow,T.C., Sabri,S., Radin Yahaya,R.S. and Abu Bakar,A.M.S. Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1 Sci Rep (2023) 13, 20178-20178. PubMed Europe PubMed DOI PMC EPMC
Chen,S.A., Arutyunova,E., Lu,J., Khan,M.B., Rut,W., Zmudzinski,M., Shahbaz,S., Iyyathurai,J., Moussa,E.W., Turner,Z., Bai,B., Lamer,T., Nieman,J.A., Vederas,J.C., Julien,O., Drag,M., Elahi,S., Young,H.S. and Lemieux,M.J. SARS-CoV-2 M(pro) Protease Variants of Concern Display Altered Viral Substrate and Cell Host Target Galectin-8 Processing but Retain Sensitivity toward Antivirals ACS Cent Sci (2023) 9, 696-708. PubMed Europe PubMed DOI PMC EPMC
Clayton,J., de Oliveira,V.M., Ibrahim,M.F., Sun,X., Mahinthichaichan,P., Shen,M., Hilgenfeld,R. and Shen,J. Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease J Chem Inf Model (2023) 63, 3521-3533. PubMed Europe PubMed DOI PMC EPMC
Costacurta,F., Dodaro,A., Bante,D., Schoppe,H., Sprenger,B., Moghadasi,S.A., Fleischmann,J., Pavan,M., Bassani,D., Menin,S., Rauch,S., Krismer,L., Sauerwein,A., Heberle,A., Rabensteiner,T., Ho,J., Harris,R.S., Stefan,E., Schneider,R., Kaserer,T., Moro,S., von Laer,D. and Heilmann,E. A comprehensive study of SARS-CoV-2 main protease (M(pro)) inhibitor-resistant mutants selected in a VSV-based system bioRxiv (2023) PubMed Europe PubMed DOI PMC EPMC I
de Munnik,M., Lithgow,J., Brewitz,L., Christensen,K.E., Bates,R.H., Rodriguez-Miquel,B. and Schofield,C.J. alphabeta,alpha'beta'-Diepoxyketones are mechanism-based inhibitors of nucleophilic cysteine enzymes Chem Commun (Camb) (2023) 59, 12859-12862. PubMed Europe PubMed DOI PMC EPMC
Dos Santos Nascimento,I.J. and de Moura,R.O. Would the Development of a Multitarget Inhibitor of 3CLpro and TMPRSS2 be Promising in the Fight Against SARS-CoV-2? Med Chem (2023) 19, 405-412. PubMed Europe PubMed DOI V
Duan,Y., Zhou,H., Liu,X., Iketani,S., Lin,M., Zhang,X., Bian,Q., Wang,H., Sun,H., Hong,S.J., Culbertson,B., Mohri,H., Luck,M.I., Zhu,Y., Liu,X., Lu,Y., Yang,X., Yang,K., Sabo,Y., Chavez,A., Goff,S.P., Rao,Z., Ho,D.D. and Yang,H. Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir Nature (2023) 622, 376-382. PubMed Europe PubMed DOI I
Duan,Y., Wang,H., Yuan,Z. and Yang,H. Structural biology of SARS-CoV-2 M(pro) and drug discovery Curr Opin Struct Biol (2023) 82, 102667-102667. PubMed Europe PubMed DOI V
Farkas,B., Minneci,M., Misevicius,M. and Rozas,I. A Tale of Two Proteases: M(Pro) and TMPRSS2 as Targets for COVID-19 Therapies Pharmaceuticals (Basel) (2023) 16 PubMed Europe PubMed DOI PMC EPMC V
Ferdous,N., Reza,M.N., Hossain,M.U., Mahmud,S., Napis,S., Chowdhury,K. and Mohiuddin,A.K.M. Mpropred: A machine learning (ML) driven Web-App for bioactivity prediction of SARS-CoV-2 main protease (Mpro) antagonists PLoS ONE (2023) 18, e0287179-e0287179. PubMed Europe PubMed DOI PMC EPMC
Ghahremanpour,M.M., Saar,A., Tirado-Rives,J. and Jorgensen,W.L. Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease J Chem Inf Model (2023) 63, 5309-5318. PubMed Europe PubMed DOI
He,Z., Yuan,J., Zhang,Y., Li,R., Mo,M., Wang,Y. and Ti,H. Recent advances towards natural plants as potential inhibitors of SARS-Cov-2 targets Pharm Biol (2023) 61, 1186-1210. PubMed Europe PubMed DOI PMC EPMC V
Hooper,A., Macdonald,J.D., Reilly,B., Maw,J., Wirrick,A.P., Han,S.H., Lindsey,A.A., Rico,E.G., Romigh,T., Goins,C.M., Wang,N.S. and Stauffer,S. SARS-CoV-2 3CL-protease inhibitors derived from ML300: investigation of P1 and replacements of the 1,2,3-benzotriazole Res Sq (2023) PubMed Europe PubMed DOI PMC EPMC I
Hu,Y., Lewandowski,E.M., Tan,H., Zhang,X., Morgan,R.T., Zhang,X., Jacobs,L.M.C., Butler,S.G., Gongora,M.V., Choy,J., Deng,X., Chen,Y. and Wang,J. Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir ACS Cent Sci (2023) 9, 1658-1669. PubMed Europe PubMed DOI PMC EPMC I
Iketani,S., Mohri,H., Culbertson,B., Hong,S.J., Duan,Y., Luck,M.I., Annavajhala,M.K., Guo,Y., Sheng,Z., Uhlemann,A.C., Goff,S.P., Sabo,Y., Yang,H., Chavez,A. and Ho,D.D. Multiple pathways for SARS-CoV-2 resistance to nirmatrelvir Nature (2023) 613, 558-564. PubMed Europe PubMed DOI PMC EPMC
Ip,J.D., Wing-Ho Chu,A., Chan,W.M., Cheuk-Ying Leung,R., Umer Abdullah,S.M., Sun,Y. and Kai-Wang To,K. Global prevalence of SARS-CoV-2 3CL protease mutations associated with nirmatrelvir or ensitrelvir resistance EBioMedicine (2023) 91, 104559-104559. PubMed Europe PubMed DOI PMC EPMC I
Jacobs,L., van der Westhuyzen,A., Pribut,N., Dentmon,Z.W., Cui,D., D'Erasmo,M.P., Bartsch,P.W., Liu,K., Cox,R.M., Greenlund,S.F., Plemper,R.K., Mitchell,D., Marlow,J., Andrews,M.K., Krueger,R.E., Sticher,Z.M., Kolykhalov,A.A., Natchus,M.G., Zhou,B., Pelly,S.C. and Liotta,D.C. Design and Optimization of Novel Competitive, Non-peptidic, SARS-CoV-2 M(pro) Inhibitors ACS Med Chem Lett (2023) 14, 1434-1440. PubMed Europe PubMed DOI PMC EPMC
Jiang,H., Zhou,Y., Zou,X., Hu,X., Wang,J., Zeng,P., Li,W., Zeng,X., Zhang,J. and Li,J. Evaluation of the Inhibition Potency of Nirmatrelvir against Main Protease Mutants of SARS-CoV-2 Variants Biochemistry (2023) 62, 2055-2064. PubMed Europe PubMed DOI I
Jiang,H., Zou,X., Zeng,P., Zeng,X., Zhou,X., Wang,J., Zhang,J. and Li,J. Crystal structures of main protease (M(pro)) mutants of SARS-CoV-2 variants bound to PF-07304814 Mol Biomed (2023) 4, 23-23. PubMed Europe PubMed DOI PMC EPMC
Jiang,X., Su,H., Shang,W., Zhou,F., Zhang,Y., Zhao,W., Zhang,Q., Xie,H., Jiang,L., Nie,T., Yang,F., Xiong,M., Huang,X., Li,M., Chen,P., Peng,S., Xiao,G., Jiang,H., Tang,R., Zhang,L., Shen,J. and Xu,Y. Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir Nat Commun (2023) 14, 6463-6463. PubMed Europe PubMed DOI PMC EPMC I
Jin,Z., Li,Y., Li,K., Zhou,J., Yeung,J., Ling,C., Yim,W., He,T., Cheng,Y., Xu,M., Creyer,M.N., Chang,Y.C., Fajtova,P., Retout,M., Qi,B., Li,S., O'Donoghue,A.J. and Jokerst,J.V. Peptide Amphiphile Mediated Co-assembly for Nanoplasmonic Sensing Angew Chem Int Ed Engl (2023) 62, e202214394-e202214394. PubMed Europe PubMed DOI PMC EPMC
Kattula,B., Reddi,B., Jangam,A., Naik,L., Adimoolam,B.M., Vavilapalli,S., Are,S., Thota,J.R., Jadav,S.S., Arifuddin,M. and Addlagatta,A. Development of 2-chloroquinoline based heterocyclic frameworks as dual inhibitors of SARS-CoV-2 M(Pro) and PL(Pro) Int J Biol Macromol (2023) 242, 124772-124772. PubMed Europe PubMed DOI PMC EPMC I
Kawashima,S., Matsui,Y., Adachi,T., Morikawa,Y., Inoue,K., Takebayashi,S., Nobori,H., Rokushima,M., Tachibana,Y. and Kato,T. Ensitrelvir is effective against SARS-CoV-2 3CL protease mutants circulating globally Biochem Biophys Res Commun (2023) 645, 132-136. PubMed Europe PubMed DOI PMC EPMC I
Kiso,M., Yamayoshi,S., Iida,S., Furusawa,Y., Hirata,Y., Uraki,R., Imai,M., Suzuki,T. and Kawaoka,Y. In vitro and in vivo characterization of SARS-CoV-2 resistance to ensitrelvir Nat Commun (2023) 14, 4231-4231. PubMed Europe PubMed DOI PMC EPMC I
Kosenko,M., Onkhonova,G., Susloparov,I. and Ryzhikov,A. SARS-CoV-2 proteins structural studies using synchrotron radiation Biophys Rev (2023) 15, 1185-1194. PubMed Europe PubMed DOI PMC EPMC
Kovalevsky,A., Aniana,A., Coates,L., Bonnesen,P.V., Nashed,N.T. and Louis,J.M. Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors J Biol Chem (2023) 299, 104886-104886. PubMed Europe PubMed DOI PMC EPMC I
Kronenberger,T., Laufer,S.A. and Pillaiyar,T. COVID-19 therapeutics: Small-molecule drug development targeting SARS-CoV-2 main protease Drug Discov Today (2023) 28, 103579-103579. PubMed Europe PubMed DOI PMC EPMC V
Kushwaha,N.D., Mohan,J., Kushwaha,B., Ghazi,T., Nwabuife,J.C., Koorbanally,N. and Chuturgoon,A.A. A comprehensive review on the global efforts on vaccines and repurposed drugs for combating COVID-19 Eur J Med Chem (2023) 260, 115719-115719. PubMed Europe PubMed DOI
Lear,T.B., Boudreau,A.N., Lockwood,K.C., Chu,E., Camarco,D.P., Cao,Q., Nguyen,M., Evankovich,J.W., Finkel,T., Liu,Y. and Chen,B.B. E3 ubiquitin ligase ZBTB25 suppresses beta coronavirus infection through ubiquitination of the main viral protease MPro J Biol Chem (2023) 299, 105388-105388. PubMed Europe PubMed DOI PMC EPMC
Leonard,R.A., Rao,V.N., Bartlett,A., Froggatt,H.M., Luftig,M.A., Heaton,B.E. and Heaton,N.S. A low-background, fluorescent assay to evaluate inhibitors of diverse viral proteases J Virol (2023) 97, e0059723-e0059723. PubMed Europe PubMed DOI PMC EPMC I
Li,F., Fang,T., Guo,F., Zhao,Z. and Zhang,J. Comprehensive Understanding of the Kinetic Behaviors of Main Protease from SARS-CoV-2 and SARS-CoV: New Data and Comparison to Published Parameters Molecules (2023) 28 PubMed Europe PubMed DOI PMC EPMC
Li,X. and Song,Y. Structure and function of SARS-CoV and SARS-CoV-2 main proteases and their inhibition: A comprehensive review Eur J Med Chem (2023) 260, 115772-115772. PubMed Europe PubMed DOI PMC EPMC
Lin,C., Jiang,H., Li,W., Zeng,P., Zhou,X., Zhang,J. and Li,J. Structural basis for the inhibition of coronaviral main proteases by ensitrelvir Structure (2023) 31, 1016-1024. PubMed Europe PubMed DOI I
Lin,X., Sha,Z., Trimpert,J., Kunec,D., Jiang,C., Xiong,Y., Xu,B., Zhu,Z., Xue,W. and Wu,H. The NSP4 T492I mutation increases SARS-CoV-2 infectivity by altering non-structural protein cleavage Cell Host Microbe (2023) 31, 1170-1184. PubMed Europe PubMed DOI
Liu,M., Li,J., Liu,W., Yang,Y., Zhang,M., Ye,Y., Zhu,W., Zhou,C., Zhai,H., Xu,Z., Zhang,G. and Huang,H. The S1'-S3' Pocket of the SARS-CoV-2 Main Protease Is Critical for Substrate Selectivity and Can Be Targeted with Covalent Inhibitors Angew Chem Int Ed Engl (2023) 62, e202309657-e202309657. PubMed Europe PubMed DOI
Luo,J., Wang,W., Jiang,H., Li,W., Zeng,P., Wang,J., Zhou,X., Zou,X., Chen,S., Wang,Q., Zhang,J. and Li,J. Crystal structures of main proteases of SARS-CoV-2 variants bound to a benzothiazole-based inhibitor Acta Biochim Biophys Sin (Shanghai) (2023) 55, 1257-1264. PubMed Europe PubMed DOI PMC EPMC I
Maltarollo,V.G., da Silva,E.B., Kronenberger,T., Sena Andrade,M.M., de Lima Marques,G.V., Candido Oliveira,N.J., Santos,L.H., Oliveira Rezende Junior,C., Cassiano Martinho,A.C., Skinner,D., Fajtova,P., Fernandes,M., Silveira Dos Santos,E.D., Rodrigues Gazolla,P.A., Martins de Souza,A.P., Da Silva,M.L., Dos Santos,F.S., Lavorato,S.N., Oliveira Bretas,A.C., Carvalho,D.T., Franco,L.L., Luedtke,S., Giardini,M.A., Poso,A., Dias,L.C., Podust,L.M., Alves,R.J., McKerrow,J., Andrade,S.F., Teixeira,R.R., Siqueira-Neto,J.L., O'Donoghue,A., de Oliveira,R.B. and Ferreira,R.S. Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors Future Med Chem (2023) 15, 959-985. PubMed Europe PubMed DOI I
Mazzei,L., Greene-Cramer,R., Bafna,K., Jovanovic,A., De Falco,A., Acton,T.B., Royer,C.A., Ciurli,S. and Montelione,G.T. Protocol for production and purification of SARS-CoV-2 3CL(pro) STAR Protoc (2023) 4, 102326-102326. PubMed Europe PubMed DOI PMC EPMC
Melano,I., Lo,Y.C. and Su,W.C. Characterization of host substrates of SARS-CoV-2 main protease Front Microbiol (2023) 14, 1251705-1251705. PubMed Europe PubMed DOI PMC EPMC V
Moghadasi,S.A., Heilmann,E., Khalil,A.M., Nnabuife,C., Kearns,F.L., Ye,C., Moraes,S.N., Costacurta,F., Esler,M.A., Aihara,H., von Laer,D., Martinez-Sobrido,L., Palzkill,T., Amaro,R.E. and Harris,R.S. Transmissible SARS-CoV-2 variants with resistance to clinical protease inhibitors Sci Adv (2023) 9, eade8778-eade8778. PubMed Europe PubMed DOI PMC EPMC
Narwal,M., Armache,J.P., Edwards,T.J. and Murakami,K.S. SARS-CoV-2 polyprotein substrate regulates the stepwise M(pro) cleavage reaction J Biol Chem (2023) 299, 104697-104697. PubMed Europe PubMed DOI PMC EPMC
Ou,J., Lewandowski,E.M., Hu,Y., Lipinski,A.A., Aljasser,A., Colon-Ascanio,M., Morgan,R.T., Jacobs,L.M.C., Zhang,X., Bikowitz,M.J., Langlais,P.R., Tan,H., Wang,J., Chen,Y. and Choy,J.S. A yeast-based system to study SARS-CoV-2 Mpro structure and to identify nirmatrelvir resistant mutations PLoS Pathog (2023) 19, e1011592-e1011592. PubMed Europe PubMed DOI PMC EPMC
Paciaroni,A., Libera,V., Ripanti,F., Orecchini,A., Petrillo,C., Francisci,D., Schiaroli,E., Sabbatini,S., Gidari,A., Bianconi,E., Macchiarulo,A., Hussain,R., Silvestrini,L., Moretti,P., Belhaj,N., Vercelli,M., Roque,Y., Mariani,P., Comez,L. and Spinozzi,F. Stabilization of the Dimeric State of SARS-CoV-2 Main Protease by GC376 and Nirmatrelvir Int J Mol Sci (2023) 24 PubMed Europe PubMed DOI PMC EPMC I
Ramos-Guzman,C.A., Andjelkovic,M., Zinovjev,K., Ruiz-Pernia,J.J. and Tunon,I. The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms Chem Sci (2023) 14, 2686-2697. PubMed Europe PubMed DOI PMC EPMC I
Ren,P., Li,H., Nie,T., Jian,X., Yu,C., Li,J., Su,H., Zhang,X., Li,S., Yang,X., Peng,C., Yin,Y., Zhang,L., Xu,Y., Liu,H. and Bai,F. Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group J Med Chem (2023) 66, 12266-12283. PubMed Europe PubMed DOI I
Ren,P., Yu,C., Zhang,R., Nie,T., Hu,Q., Li,H., Zhang,X., Zhang,X., Li,S., Liu,L., Dai,W., Li,J., Xu,Y., Su,H., Zhang,L., Liu,H. and Bai,F. Discovery, synthesis and mechanism study of 2,3,5-substituted [1,2,4]-thiadiazoles as covalent inhibitors targeting 3C-Like protease of SARS-CoV-2 Eur J Med Chem (2023) 249, 115129-115129. PubMed Europe PubMed DOI PMC EPMC I
Rong,Y., Zhang,C., Gao,W.C. and Zhao,C. Optimization of the expression of the main protease from SARS-CoV-2 Protein Expr Purif (2023) 203, 106208-106208. PubMed Europe PubMed DOI PMC EPMC
Ruatta,S.M., Prada Gori,D.N., Flo Diaz,M., Lorenzelli,F., Perelmuter,K., Alberca,L.N., Bellera,C.L., Medeiros,A., Lopez,G.V., Ingold,M., Porcal,W., Dibello,E., Ihnatenko,I., Kunick,C., Incerti,M., Luzardo,M., Colobbio,M., Ramos,J.C., Manta,E., Minini,L., Lavaggi,M.L., Hernandez,P., Sarlauskas,J., Huerta Garcia,C.S., Castillo,R., Hernandez-Campos,A., Ribaudo,G., Zagotto,G., Carlucci,R., Medran,N.S., Labadie,G.R., Martinez-Amezaga,M., Delpiccolo,C.M.L., Mata,E.G., Scarone,L., Posada,L., Serra,G., Calogeropoulou,T., Prousis,K., Detsi,A., Cabrera,M., Alvarez,G., Aicardo,A., Araujo,V., Chavarria,C., Masic,L.P., Gantner,M.E., Llanos,M.A., Rodriguez,S., Gavernet,L., Park,S., Heo,J., Lee,H., Paul Park,K.H., Bollati-Fogolin,M., Pritsch,O., Shum,D., Talevi,A. and Comini,M.A. Garbage in, garbage out: how reliable training data improved a virtual screening approach against SARS-CoV-2 MPro Front Pharmacol (2023) 14, 1193282-1193282. PubMed Europe PubMed DOI PMC EPMC
Saar,K.L., McCorkindale,W., Fearon,D., Boby,M., Barr,H., Ben-Shmuel,A., London,N., von Delft,F., Chodera,J.D. and Lee,A.A. Turning high-throughput structural biology into predictive inhibitor design Proc Natl Acad Sci U S A (2023) 120, e2214168120-e2214168120. PubMed Europe PubMed DOI PMC EPMC
Samanta,P.N., Majumdar,D. and Leszczynski,J. Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism J Chem Inf Model (2023) 63, 3404-3422. PubMed Europe PubMed DOI
Sang,X., Wang,J., Zhou,J., Xu,Y., An,J., Warshel,A. and Huang,Z. A Chemical Strategy for the Degradation of the Main Protease of SARS-CoV-2 in Cells J Am Chem Soc (2023) 145, 27248-27253. PubMed Europe PubMed DOI
Sawang,N., Phongphanphanee,S., Wong-Ekkabut,J. and Sutthibutpong,T. Biophysical Interpretation of Evolutionary Consequences on the SARS-CoV2 Main Protease through Molecular Dynamics Simulations and Network Topology Analysis J Phys Chem B (2023) 127, 2331-2343. PubMed Europe PubMed DOI PMC EPMC
Shen,Y., Robertson,A.J. and Bax,A. Validation of X-ray Crystal Structure Ensemble Representations of SARS-CoV-2 Main Protease by Solution NMR Residual Dipolar Couplings J Mol Biol (2023) 435, 168067-168067. PubMed Europe PubMed DOI PMC EPMC
Tan,H., Hu,Y. and Wang,J. FlipGFP protease assay for evaluating in vitro inhibitory activity against SARS-CoV-2 M(pro) and PL(pro) STAR Protoc (2023) 4, 102323-102323. PubMed Europe PubMed DOI PMC EPMC
Tasci,H.S., Akkus,E., Yildiz,M. and Kocak,A. Computational analysis of substrate recognition of Sars-Cov-2 Mpro main protease Comput Biol Chem (2023) 107, 107960-107960. PubMed Europe PubMed DOI
Tong,X., Keung,W., Arnold,L.D., Stevens,L.J., Pruijssers,A.J., Kook,S., Lopatin,U., Denison,M. and Kwong,A.D. Evaluation of in vitro antiviral activity of SARS-CoV-2 M(pro) inhibitor pomotrelvir and cross-resistance to nirmatrelvir resistance substitutions Antimicrob Agents Chemother (2023) 67, e0084023-e0084023. PubMed Europe PubMed DOI PMC EPMC I
Tran,N., Dasari,S., Barwell,S.A.E., McLeod,M.J., Kalyaanamoorthy,S., Holyoak,T. and Ganesan,A. The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease Nat Commun (2023) 14, 5625-5625. PubMed Europe PubMed DOI PMC EPMC
Tsuji,K., Ishii,T., Kobayakawa,T., Higashi-Kuwata,N., Shinohara,K., Azuma,C., Miura,Y., Nakano,H., Wada,N., Hattori,S.I., Bulut,H., Mitsuya,H. and Tamamura,H. Structure-Activity Relationship Studies of SARS-CoV-2 Main Protease Inhibitors Containing 4-Fluorobenzothiazole-2-carbonyl Moieties J Med Chem (2023) 66, 13516-13529. PubMed Europe PubMed DOI I
Uddin,M.J., Akhter,H., Chowdhury,U., Mawah,J., Karim,S.T., Jomel,M., Islam,M.S., Islam,M.R., Onin,L.A.B., Ali,M.A., Efaz,F.M. and Halim,M.A. Large scale peptide screening against main protease of SARS CoV-2 J Comput Chem (2023) 44, 887-901. PubMed Europe PubMed DOI PMC EPMC
Wang,B., Li,H.J., Cai,M.M., Lin,Z.X., Ou,X.F., Wu,S.H., Cai,R.H., Wei,Y.N., Yang,F., Zhu,Y.M., Yang,Z.F., Zhong,N.S. and Lin,L. Antiviral efficacy of RAY1216 monotherapy and combination therapy with ritonavir in patients with COVID-19: a phase 2, single centre, randomised, double-blind, placebo-controlled trial EClinicalMedicine (2023) 63, 102189-102189. PubMed Europe PubMed DOI PMC EPMC I
Watanabe,C., Tanaka,S., Okiyama,Y., Yuki,H., Ohyama,T., Kamisaka,K., Takaya,D., Fukuzawa,K. and Honma,T. Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit J Phys Chem Lett (2023) 14, 3609-3620. PubMed Europe PubMed DOI PMC EPMC I
Wralstad,E.C., Sayers,J. and Raines,R.T. Bayesian Inference Elucidates the Catalytic Competency of the SARS-CoV-2 Main Protease 3CL(pro) Anal Chem (2023) 95, 14981-14989. PubMed Europe PubMed DOI PMC EPMC
Wu,J., Zhang,H.X. and Zhang,J. The molecular mechanism of non-covalent inhibitor WU-04 targeting SARS-CoV-2 3CLpro and computational evaluation of its effectiveness against mainstream coronaviruses Phys Chem Chem Phys (2023) 25, 23555-23567. PubMed Europe PubMed DOI I
Wu,Y., Li,K., Li,M., Pu,X. and Guo,Y. Attention Mechanism-Based Graph Neural Network Model for Effective Activity Prediction of SARS-CoV-2 Main Protease Inhibitors: Application to Drug Repurposing as Potential COVID-19 Therapy J Chem Inf Model (2023) 63, 7011-7031. PubMed Europe PubMed DOI
Xu,H., Zhong,Y., Yang,J., Fu,L., Shi,Y., Huang,L. and Gao,G.F. Reply to Yan et al.: Quercetin possesses a fluorescence quenching effect but is a weak inhibitor against SARS-CoV-2 main protease Proc Natl Acad Sci U S A (2023) 120, e2309870120-e2309870120. PubMed Europe PubMed DOI PMC EPMC I
Xu,L., Chen,R., Liu,J., Patterson,T.A. and Hong,H. Analyzing 3D structures of the SARS-CoV-2 main protease reveals structural features of ligand binding for COVID-19 drug discovery Drug Discov Today (2023) 28, 103727-103727. PubMed Europe PubMed DOI
Yan,H., Zhang,R., Liu,X., Wang,Y. and Chen,Y. Reframing quercetin as a promiscuous inhibitor against SARS-CoV-2 main protease Proc Natl Acad Sci U S A (2023) 120, e2309289120-e2309289120. PubMed Europe PubMed DOI PMC EPMC I
Yang,X.M., Yang,Y., Yao,B.F., Ye,P.P., Xu,Y., Peng,S.P., Yang,Y.M., Shu,P., Li,P.J., Li,S., Hu,H.L., Li,Q., Song,L.L., Chen,K.G., Zhou,H.Y., Zhang,Y.H., Zhao,F.R., Tang,B.H., Zhang,W., Zhang,X.F., Fu,S.M., Hao,G.X., Zheng,Y., Shen,J.S., Xu,Y.C., Jiang,X.R., Zhang,L.K., Tang,R.H. and Zhao,W. A first-in-human phase 1 study of simnotrelvir, a 3CL-like protease inhibitor for treatment of COVID-19, in healthy adult subjects Eur J Pharm Sci (2023) 191, 106598-106598. PubMed Europe PubMed DOI I
Yevsieieva,L.V., Lohachova,K.O., Kyrychenko,A., Kovalenko,S.M., Ivanov,V.V. and Kalugin,O.N. Main and papain-like proteases as prospective targets for pharmacological treatment of coronavirus SARS-CoV-2 RSC Adv (2023) 13, 35500-35524. PubMed Europe PubMed DOI PMC EPMC V
Yildirim,A. and Tekpinar,M. Building Quantitative Bridges between Dynamics and Sequences of SARS-CoV-2 Main Protease and a Diverse Set of Thirty-Two Proteins J Chem Inf Model (2023) 63, 9-19. PubMed Europe PubMed DOI
Yim,W., Retout,M., Chen,A.A., Ling,C., Amer,L., Jin,Z., Chang,Y.C., Chavez,S., Barrios,K., Lam,B., Li,Z., Zhou,J., Shi,L., Pascal,T.A. and Jokerst,J.V. Goldilocks Energy Minimum: Peptide-Based Reversible Aggregation and Biosensing ACS Appl Mater Interfaces (2023) 15, 42293-42303. PubMed Europe PubMed DOI PMC EPMC
Zhang,H., Li,J., Toth,K., Tollefson,A.E., Jing,L., Gao,S., Liu,X. and Zhan,P. Identification of Ebselen derivatives as novel SARS-CoV-2 main protease inhibitors: Design, synthesis, biological evaluation, and structure-activity relationships exploration Bioorg Med Chem (2023) 96, 117531-117531. PubMed Europe PubMed DOI I
Zhao,K., Li,Y., Guo,M., Ma,L. and Dang,B. Identification of SARS-CoV-2 PLpro and 3CLpro human proteome substrates using substrate phage display coupled with protein network analysis J Biol Chem (2023) 299, 104831-104831. PubMed Europe PubMed DOI PMC EPMC
Zhou,K. and Chen,D. Conventional Understanding of SARS-CoV-2 M(pro) and Common Strategies for Developing Its Inhibitors Chembiochem (2023) 24, e202300301-e202300301. PubMed Europe PubMed DOI V
Zhou,Y., Wang,W., Zeng,P., Feng,J., Li,D., Jing,Y., Zhang,J., Yin,X., Li,J., Ye,H. and Wang,Q. Structural basis of main proteases of HCoV-229E bound to inhibitor PF-07304814 and PF-07321332 Biochem Biophys Res Commun (2023) 657, 16-23. PubMed Europe PubMed DOI PMC EPMC I

2022

Abe,K., Kabe,Y., Uchiyama,S., Iwasaki,Y.W., Ishizu,H., Uwamino,Y., Takenouchi,T., Uno,S., Ishii,M., Maruno,T., Noda,M., Murata,M., Hasegawa,N., Saya,H., Kitagawa,Y., Fukunaga,K., Amagai,M., Siomi,H., Suematsu,M. and Kosaki,K. Pro108Ser mutation of SARS-CoV-2 3CL(pro) reduces the enzyme activity and ameliorates the clinical severity of COVID-19 Sci Rep (2022) 12, 1299-1299. PubMed Europe PubMed DOI PMC EPMC
Agost-Beltran,L., Hoz-Rodriguez,S., Bou-Iserte,L., Rodriguez,S., Fernandez-de-la-Pradilla,A. and Gonzalez,F.V. Advances in the Development of SARS-CoV-2 Mpro Inhibitors Molecules (2022) 27 PubMed Europe PubMed DOI PMC EPMC
Almutairi,G.O., Malik,A., Alonazi,M., Khan,J.M., Alhomida,A.S., Khan,M.S., Alenad,A.M., Altwaijry,N. and Alafaleq,N.O. Expression, purification, and biophysical characterization of recombinant MERS-CoV main (M(pro)) protease Int J Biol Macromol (2022) 209, 984-990. PubMed Europe PubMed DOI PMC EPMC
Alvarado,Y.J., Olivarez,Y., Lossada,C., Vera-Villalobos,J., Paz,J.L., Vera,E., Lorono,M., Vivas,A., Torres,F.J., Jeffreys,L.N., Hurtado-Leon,M.L. and Gonzalez-Paz,L. Interaction of the new inhibitor paxlovid (PF-07321332) and ivermectin with the monomer of the main protease SARS-CoV-2: A volumetric study based on molecular dynamics, elastic networks, classical thermodynamics and SPT Comput Biol Chem (2022) 99, 107692-107692. PubMed Europe PubMed DOI PMC EPMC
Alzyoud,L., Ghattas,M.A. and Atatreh,N. Allosteric Binding Sites of the SARS-CoV-2 Main Protease: Potential Targets for Broad-Spectrum Anti-Coronavirus Agents Drug Des Devel Ther (2022) 16, 2463-2478. PubMed Europe PubMed DOI PMC EPMC V
Antonopoulou,I., Sapountzaki,E., Rova,U. and Christakopoulos,P. Inhibition of the main protease of SARS-CoV-2 (M(pro)) by repurposing/designing drug-like substances and utilizing nature's toolbox of bioactive compounds Comput Struct Biotechnol J (2022) 20, 1306-1344. PubMed Europe PubMed DOI PMC EPMC
Arif,M.N. Catechin Derivatives as Inhibitor of COVID-19 Main Protease (Mpro): Molecular Docking studies unveils an opportunity against CORONA Comb Chem High Throughput Screen (2022) 25, 197-203. PubMed Europe PubMed DOI I
Bajrai,L.H., Faizo,A.A., Alkhaldy,A.A., Dwivedi,V.D. and Azhar,E.I. Repositioning of anti-dengue compounds against SARS-CoV-2 as viral polyprotein processing inhibitor PLoS ONE (2022) 17, e0277328-e0277328. PubMed Europe PubMed DOI PMC EPMC
Boonamnaj,P., Pandey,R.B. and Sompornpisut,P. Effect of pH on stability of dimer structure of the main protease of coronavirus-2 Biophys Chem (2022) 287, 106829-106829. PubMed Europe PubMed DOI PMC EPMC
Borberg,E., Granot,E. and Patolsky,F. Ultrafast one-minute electronic detection of SARS-CoV-2 infection by 3CL(pro) enzymatic activity in untreated saliva samples Nat Commun (2022) 13, 6375-6375. PubMed Europe PubMed DOI PMC EPMC
Bray,S., Dudgeon,T., Skyner,R., Backofen,R., Gruning,B. and von Delft,F. Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease J Cheminform (2022) 14, 22-22. PubMed Europe PubMed DOI PMC EPMC
Bulut,H. Drug development targeting SARS-CoV-2 main protease Glob Health Med (2022) 4, 296-300. PubMed Europe PubMed DOI PMC EPMC V
Campitelli,P., Lu,J. and Ozkan,S.B. Dynamic allostery highlights the evolutionary differences between the CoV-1 and CoV-2 main proteases Biophys J (2022) 121, 1483-1492. PubMed Europe PubMed DOI PMC EPMC
Chen,X., Leyendecker,S. and van den Bedem,H. Kinematic Vibrational Entropy Assessment and Analysis of SARS CoV-2 Main Protease J Chem Inf Model (2022) 62, 2869-2879. PubMed Europe PubMed DOI
Chen,Y., Yang,W.H., Chen,H.F., Huang,L.M., Gao,J.Y., Lin,C.W., Wang,Y.C., Yang,C.S., Liu,Y.L., Hou,M.H., Tsai,C.L., Chou,Y.Z., Huang,B.Y., Hung,C.F., Hung,Y.L., Wang,W.J., Su,W.C., Kumar,V., Wu,Y.C., Chao,S.W., Chang,C.S., Chen,J.S., Chiang,Y.P., Cho,D.Y., Jeng,L.B., Tsai,C.H. and Hung,M.C. Tafenoquine and its derivatives as inhibitors for the severe acute respiratory syndrome coronavirus 2 J Biol Chem (2022) 298, 101658-101658. PubMed Europe PubMed DOI PMC EPMC I
DasGupta,D., Chan,W.K.B. and Carlson,H.A. Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease J Chem Inf Model (2022) 62, 618-626. PubMed Europe PubMed DOI
Dawood,A.A. The efficacy of Paxlovid against COVID-19 is the result of the tight molecular docking between M(pro) and antiviral drugs (nirmatrelvir and ritonavir) Adv Med Sci (2022) 68, 1-9. PubMed Europe PubMed DOI PMC EPMC I
de Oliveira,V., Ibrahim,M., Sun,X., Hilgenfeld,R. and Shen,J. H172Y mutation perturbs the S1 pocket and nirmatrelvir binding of SARS-CoV-2 main protease through a nonnative hydrogen bond Res Sq (2022) PubMed Europe PubMed DOI PMC EPMC I
Du,X., Xu,L., Ma,Y., Lu,S., Tang,K., Qiao,X., Liu,J., Wang,X., Peng,X. and Jiang,C. Herbal inhibitors of SARS-CoV-2 M(pro) effectively ameliorate acute lung injury in mice IUBMB Life (2022) 74, 532-542. PubMed Europe PubMed DOI PMC EPMC
El-Ashrey,M.K., Bakr,R.O., Fayed,M.A.A., Refaey,R.H. and Nissan,Y.M. Pharmacophore based virtual screening for natural product database revealed possible inhibitors for SARS-COV-2 main protease Virology (2022) 570, 18-28. PubMed Europe PubMed DOI PMC EPMC
Ertem,F.B., Guven,O., Buyukdag,C., Gocenler,O., Ayan,E., Yuksel,B., Gul,M., Usta,G., Cakilkaya,B., Johnson,J.A., Dao,E.H., Su,Z., Poitevin,F., Yoon,C.H., Kupitz,C., Hayes,B., Liang,M., Hunter,M.S., Batyuk,A., Sierra,R.G., Ketawala,G., Botha,S., Dag,C. and Demirci,H. Protocol for structure determination of SARS-CoV-2 main protease at near-physiological-temperature by serial femtosecond crystallography STAR Protoc (2022) 3, 101158-101158. PubMed Europe PubMed DOI PMC EPMC
Ferreira,J.C., Fadl,S. and Rabeh,W.M. Key dimer interface residues impact the catalytic activity of 3CLpro, the main protease of SARS-CoV-2 J Biol Chem (2022) 298, 102023-102023. PubMed Europe PubMed DOI PMC EPMC
Firouzi,R., Ashouri,M. and Karimi-Jafari,M.H. Structural insights into the substrate-binding site of main protease for the structure-based COVID-19 drug discovery Proteins (2022) 90, 1090-1101. PubMed Europe PubMed DOI
Flynn,J.M., Samant,N., Schneider-Nachum,G., Barkan,D.T., Yilmaz,N.K., Schiffer,C.A., Moquin,S.A., Dovala,D. and Bolon,D.N.A. Comprehensive fitness landscape of SARS-CoV-2 M(pro) reveals insights into viral resistance mechanisms elife (2022) 11 PubMed Europe PubMed DOI PMC EPMC
Garland,G.D., Harvey,R.F., Mulroney,T.E., Monti,M., Fuller,S., Haigh,R., Gerber,P.P., Barer,M.R., Matheson,N.J. and Willis,A.E. Development of a colorimetric assay for the detection of SARS-CoV-2 3CLpro activity Biochem J (2022) 479, 901-920. PubMed Europe PubMed DOI PMC EPMC
Giudetti,G., Polyakov,I., Grigorenko,B.L., Faraji,S., Nemukhin,A.V. and Krylov,A.I. How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur J Chem Theory Comput (2022) 18, 5056-5067. PubMed Europe PubMed DOI
Glab-Ampai,K., Kaewchim,K., Saenlom,T., Thepsawat,W., Mahasongkram,K., Sookrung,N., Chaicumpa,W. and Chulanetra,M. Human Superantibodies to 3CL(pro) Inhibit Replication of SARS-CoV-2 across Variants Int J Mol Sci (2022) 23 PubMed Europe PubMed DOI PMC EPMC
Gomes,I.S., Santana,C.A., Marcolino,L.S., Lima,L.H.F., Melo-Minardi,R.C., Dias,R.S., de Paula,S.O. and Silveira,S.A. Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics PLoS ONE (2022) 17, e0267471-e0267471. PubMed Europe PubMed DOI PMC EPMC
Hu,Y., Lewandowski,E.M., Tan,H., Zhang,X., Morgan,R.T., Zhang,X., Jacobs,L.M.C., Butler,S.G., Gongora,M.V., Choy,J., Deng,X., Chen,Y. and Wang,J. Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir bioRxiv (2022) PubMed Europe PubMed DOI PMC EPMC I
Hung,Y.P., Lee,J.C., Chiu,C.W., Lee,C.C., Tsai,P.J., Hsu,I.L. and Ko,W.C. Oral Nirmatrelvir/Ritonavir Therapy for COVID-19: The Dawn in the Dark? Antibiotics (Basel) (2022) 11 PubMed Europe PubMed DOI PMC EPMC I
Iketani,S., Mohri,H., Culbertson,B., Hong,S.J., Duan,Y., Luck,M.I., Annavajhala,M.K., Guo,Y., Sheng,Z., Uhlemann,A.C., Goff,S.P., Sabo,Y., Yang,H., Chavez,A. and Ho,D.D. Multiple pathways for SARS-CoV-2 resistance to nirmatrelvir bioRxiv (2022) PubMed Europe PubMed DOI PMC EPMC I
Iketani,S., Hong,S.J., Sheng,J., Bahari,F., Culbertson,B., Atanaki,F.F., Aditham,A.K., Kratz,A.F., Luck,M.I., Tian,R., Goff,S.P., Montazeri,H., Sabo,Y., Ho,D.D. and Chavez,A. Functional map of SARS-CoV-2 3CL protease reveals tolerant and immutable sites Cell Host Microbe (2022) 30, 1354-1362. PubMed Europe PubMed DOI PMC EPMC
Issa,S.S., Sokornova,S.V., Zhidkin,R.R. and Matveeva,T.V. The Main Protease of SARS-CoV-2 as a Target for Phytochemicals against Coronavirus Plants (Basel) (2022) 11 PubMed Europe PubMed DOI PMC EPMC V
Iyengar,S.M., Barnsley,K.K., Vu,H.Y., Bongalonta,I.J.A., Herrod,A.S., Scott,J.A. and Ondrechen,M.J. Identification and characterization of alternative sites and molecular probes for SARS-CoV-2 target proteins Front Chem (2022) 10, 1017394-1017394. PubMed Europe PubMed DOI PMC EPMC
Jo,S., Kim,H.Y., Shin,D.H. and Kim,M.S. Dimerization Tendency of 3CLpros of Human Coronaviruses Based on the X-ray Crystal Structure of the Catalytic Domain of SARS-CoV-2 3CLpro Int J Mol Sci (2022) 23 PubMed Europe PubMed DOI PMC EPMC
Kaptan,S., Girych,M., Enkavi,G., Kulig,W., Sharma,V., Vuorio,J., Rog,T. and Vattulainen,I. Maturation of the SARS-CoV-2 virus is regulated by dimerization of its main protease Comput Struct Biotechnol J (2022) 20, 3336-3346. PubMed Europe PubMed DOI PMC EPMC
Katre,S.G., Asnani,A.J., Pratyush,K., Sakharkar,N.G., Bhope,A.G., Sawarkar,K.T. and Nimbekar,V.S. Review on development of potential inhibitors of SARS-CoV-2 main protease (M(Pro)) Futur J Pharm Sci (2022) 8, 36-36. PubMed Europe PubMed DOI PMC EPMC V
Kidera,A., Moritsugu,K., Ekimoto,T. and Ikeguchi,M. Functional dynamics of SARS-CoV-2 3C-like protease as a member of clan PA Biophys Rev (2022) 14, 1473-1485. PubMed Europe PubMed DOI PMC EPMC V
Kneller,D.W., Li,H., Phillips,G., Weiss,K.L., Zhang,Q., Arnould,M.A., Jonsson,C.B., Surendranathan,S., Parvathareddy,J., Blakeley,M.P., Coates,L., Louis,J.M., Bonnesen,P.V. and Kovalevsky,A. Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun (2022) 13, 2268-2268. PubMed Europe PubMed DOI PMC EPMC I
Kovalevsky,A., Coates,L., Kneller,D.W., Ghirlando,R., Aniana,A., Nashed,N.T. and Louis,J.M. Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor J Mol Biol (2022) 434, 167876-167876. PubMed Europe PubMed DOI PMC EPMC I
Kumar,V., Kar,S., De,P., Roy,K. and Leszczynski,J. Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study SAR QSAR Environ Res (2022) 33, 357-386. PubMed Europe PubMed DOI
Kuo,C.J. and Liang,P.H. SARS-CoV-2 3CL(pro) displays faster self-maturation in vitro than SARS-CoV 3CL(pro) due to faster C-terminal cleavage FEBS Lett (2022) 596, 1214-1224. PubMed Europe PubMed DOI
La Monica,G., Bono,A., Lauria,A. and Martorana,A. Targeting SARS-CoV-2 Main Protease for Treatment of COVID-19: Covalent Inhibitors Structure-Activity Relationship Insights and Evolution Perspectives J Med Chem (2022) 65, 12500-12534. PubMed Europe PubMed DOI PMC EPMC
Lee,J., Kenward,C., Worrall,L.J., Vuckovic,M., Gentile,F., Ton,A.T., Ng,M., Cherkasov,A., Strynadka,N.C.J. and Paetzel,M. X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation Nat Commun (2022) 13, 5196-5196. PubMed Europe PubMed DOI PMC EPMC
Legare,S., Heide,F., Bailey-Elkin,B.A. and Stetefeld,J. Improved SARS-CoV-2 main protease high-throughput screening assay using a 5-carboxyfluorescein substrate J Biol Chem (2022) 298, 101739-101739. PubMed Europe PubMed DOI PMC EPMC
Li,J., Lin,C., Zhou,X., Zhong,F., Zeng,P., Yang,Y., Zhang,Y., Yu,B., Fan,X., McCormick,P.J., Fu,R., Fu,Y., Jiang,H. and Zhang,J. Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332 J Virol (2022) 96, e0201321-e0201321. PubMed Europe PubMed DOI PMC EPMC
Li,J., Lin,C., Zhou,X., Zhong,F., Zeng,P., McCormick,P.J., Jiang,H. and Zhang,J. Structural Basis of Main Proteases of Coronavirus Bound to Drug Candidate PF-07304814 J Mol Biol (2022) 434, 167706-167706. PubMed Europe PubMed DOI PMC EPMC
Ma,Y., Yang,K.S., Geng,Z.Z., Alugubelli,Y.R., Shaabani,N., Vatansever,E.C., Ma,X.R., Cho,C.C., Khatua,K., Xiao,J., Blankenship,L.R., Yu,G., Sankaran,B., Li,P., Allen,R., Ji,H., Xu,S. and Liu,W.R. A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals Eur J Med Chem (2022) 240, 114570-114570. PubMed Europe PubMed DOI PMC EPMC
Majerova,T. and Konvalinka,J. Viral proteases as therapeutic targets Mol Aspects Med (2022) 88, 101159-101159. PubMed Europe PubMed DOI PMC EPMC V I
McCarthy,M.W. Ensitrelvir as a potential treatment for COVID-19 Expert Opin Pharmacother (2022) 23, 1995-1998. PubMed Europe PubMed DOI I
Meewan,I., Kattoula,J., Kattoula,J.Y., Skinner,D., Fajtova,P., Giardini,M.A., Woodworth,B., McKerrow,J.H., Lage de Siqueira-Neto,J., O'Donoghue,A.J. and Abagyan,R. Discovery of Triple Inhibitors of Both SARS-CoV-2 Proteases and Human Cathepsin L Pharmaceuticals (Basel) (2022) 15 PubMed Europe PubMed DOI PMC EPMC I
Moghadasi,S.A., Esler,M.A., Otsuka,Y., Becker,J.T., Moraes,S.N., Anderson,C.B., Chamakuri,S., Belica,C., Wick,C., Harki,D.A., Young,D.W., Scampavia,L., Spicer,T.P., Shi,K., Aihara,H., Brown,W.L. and Harris,R.S. Gain-of-Signal Assays for Probing Inhibition of SARS-CoV-2 M(pro)/3CL(pro) in Living Cells MBio (2022) 13, e0078422-e0078422. PubMed Europe PubMed DOI PMC EPMC
Mondal,S., Chen,Y., Lockbaum,G.J., Sen,S., Chaudhuri,S., Reyes,A.C., Lee,J.M., Kaur,A.N., Sultana,N., Cameron,M.D., Shaffer,S.A., Schiffer,C.A., Fitzgerald,K.A. and Thompson,P.R. Dual Inhibitors of Main Protease (M(Pro)) and Cathepsin L as Potent Antivirals against SARS-CoV2 J Am Chem Soc (2022) 144, 21035-21045. PubMed Europe PubMed DOI PMC EPMC K I
Narayanan,A., Toner,S.A. and Jose,J. Structure-based inhibitor design and repurposing clinical drugs to target SARS-CoV-2 proteases Biochem Soc Trans (2022) 50, 151-165. PubMed Europe PubMed DOI
Nashed,N.T., Kneller,D.W., Coates,L., Ghirlando,R., Aniana,A., Kovalevsky,A. and Louis,J.M. Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain Commun Biol (2022) 5, 976-976. PubMed Europe PubMed DOI PMC EPMC I
Ngo,S.T., Nguyen,T.H., Tung,N.T. and Mai,B.K. Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 M(pro) RSC Adv (2022) 12, 3729-3737. PubMed Europe PubMed DOI PMC EPMC I
Ou,J., Lewandowski,E., Hu,Y., Lipinski,A., Morgan,R., Jacobs,L., Zhang,X., Bikowitz,M., Langlais,P., Tan,H., Wang,J., Chen,Y. and Choy,J. A yeast-based system to study SARS-CoV-2 Mpro structure and to identify nirmatrelvir resistant mutations Res Sq (2022) PubMed Europe PubMed DOI PMC EPMC I
Padhi,A.K. and Tripathi,T. Hotspot residues and resistance mutations in the nirmatrelvir-binding site of SARS-CoV-2 main protease: Design, identification, and correlation with globally circulating viral genomes Biochem Biophys Res Commun (2022) 629, 54-60. PubMed Europe PubMed DOI PMC EPMC I
Padhi,A.K. and Tripathi,T. High-throughput design of symmetrical dimeric SARS-CoV-2 main protease: structural and physical insights into hotspots for adaptation and therapeutics Phys Chem Chem Phys (2022) 24, 9141-9145. PubMed Europe PubMed DOI
Pavan,M., Bassani,D., Sturlese,M. and Moro,S. Bat coronaviruses related to SARS-CoV-2: what about their 3CL proteases (MPro)? J Enzyme Inhib Med Chem (2022) 37, 1077-1082. PubMed Europe PubMed DOI PMC EPMC
Pelliccia,S., Cerchia,C., Esposito,F., Cannalire,R., Corona,A., Costanzi,E., Kuzikov,M., Gribbon,P., Zaliani,A., Brindisi,M., Storici,P., Tramontano,E. and Summa,V. Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M(pro) inhibitors via the PADAM oxidation route Eur J Med Chem (2022) 244, 114853-114853. PubMed Europe PubMed DOI PMC EPMC
Sacco,M.D., Hu,Y., Gongora,M.V., Meilleur,F., Kemp,M.T., Zhang,X., Wang,J. and Chen,Y. The P132H mutation in the main protease of Omicron SARS-CoV-2 decreases thermal stability without compromising catalysis or small-molecule drug inhibition Cell Res (2022) 32, 498-500. PubMed Europe PubMed DOI PMC EPMC
Scott,B.M., Lacasse,V., Blom,D.G., Tonner,P.D. and Blom,N.S. Predicted coronavirus Nsp5 protease cleavage sites in the human proteome BMC Genom Data (2022) 23, 25-25. PubMed Europe PubMed DOI
Sondag,D., Merx,J., Rossing,E., Boltje,T.J., Lowik,D.W.P.M., Nelissen,F.H.T., van Geffen,M., van 't Veer,C., van Heerde,W.L. and Rutjes,F.P.J.T. Luminescent Assay for the Screening of SARS-CoV-2 M(Pro) Inhibitors Chembiochem (2022) 23, e202200190-e202200190. PubMed Europe PubMed DOI PMC EPMC
Sun,Y., Zhao,B., Wang,Y., Chen,Z., Zhang,H., Qu,L., Zhao,Y. and Song,J. Optimization of potential non-covalent inhibitors for the SARS-CoV-2 main protease inspected by a descriptor of the subpocket occupancy Phys Chem Chem Phys (2022) 24, 29940-29951. PubMed Europe PubMed DOI
Sun,Z., Wang,L., Li,X., Fan,C., Xu,J., Shi,Z., Qiao,H., Lan,Z., Zhang,X., Li,L., Zhou,X. and Geng,Y. An extended conformation of SARS-CoV-2 main protease reveals allosteric targets Proc Natl Acad Sci U S A (2022) 119, e2120913119-e2120913119. PubMed Europe PubMed DOI
Tyndall,J.D.A. S-217622, a 3CL Protease Inhibitor and Clinical Candidate for SARS-CoV-2 J Med Chem (2022) 65, 6496-6498. PubMed Europe PubMed DOI I
Ullrich,S., Ekanayake,K.B., Otting,G. and Nitsche,C. Main protease mutants of SARS-CoV-2 variants remain susceptible to nirmatrelvir Bioorg Med Chem Lett (2022) 62, 128629-128629. PubMed Europe PubMed DOI PMC EPMC I
Unoh,Y., Uehara,S., Nakahara,K., Nobori,H., Yamatsu,Y., Yamamoto,S., Maruyama,Y., Taoda,Y., Kasamatsu,K., Suto,T., Kouki,K., Nakahashi,A., Kawashima,S., Sanaki,T., Toba,S., Uemura,K., Mizutare,T., Ando,S., Sasaki,M., Orba,Y., Sawa,H., Sato,A., Sato,T., Kato,T. and Tachibana,Y. Discovery of S-217622, a Noncovalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19 J Med Chem (2022) 65, 6499-6512. PubMed Europe PubMed DOI PMC EPMC I
Venugopal,P.P., Singh,O. and Chakraborty,D. Understanding the role of water on temperature-dependent structural modifications of SARS CoV-2 main protease binding sites J Mol Liq (2022) 363, 119867-119867. PubMed Europe PubMed DOI PMC EPMC
Wang,Y.T., Liao,J.M., Lin,W.W., Li,C.C., Huang,B.C., Cheng,T.L. and Chen,T.C. Structural insights into Nirmatrelvir (PF-07321332)-3C-like SARS-CoV-2 protease complexation: a ligand Gaussian accelerated molecular dynamics study Phys Chem Chem Phys (2022) 24, 22898-22904. PubMed Europe PubMed DOI I
Xiong,D., Zhao,X., Luo,S., Zhang,J.Z.H. and Duan,L. Molecular Mechanism of the Non-Covalent Orally Targeted SARS-CoV-2 M(pro) Inhibitor S-217622 and Computational Assessment of Its Effectiveness against Mainstream Variants J Phys Chem Lett (2022) 13, 8893-8901. PubMed Europe PubMed DOI I
Yadav,R., Courouble,V.V., Dey,S.K., Harrison,J.J.E.K., Timm,J., Hopkins,J.B., Slack,R.L., Sarafianos,S.G., Ruiz,F.X., Griffin,P.R. and Arnold,E. Biochemical and structural insights into SARS-CoV-2 polyprotein processing by Mpro Sci Adv (2022) 8, eadd2191-eadd2191. PubMed Europe PubMed DOI PMC EPMC
Yang,K.S., Leeuwon,S.Z., Xu,S. and Liu,W.R. Evolutionary and Structural Insights about Potential SARS-CoV-2 Evasion of Nirmatrelvir J Med Chem (2022) 65, 8686-8698. PubMed Europe PubMed DOI PMC EPMC I
Zhang,Y., Zheng,L., Yang,Y., Qu,Y., Li,Y.Q., Zhao,M., Mu,Y. and Li,W. Structural and energetic features of the dimerization of the main proteinase of SARS-CoV-2 using molecular dynamic simulations Phys Chem Chem Phys (2022) 24, 4324-4333. PubMed Europe PubMed DOI
Zhao,Y., Zhu,Y., Liu,X., Jin,Z., Duan,Y., Zhang,Q., Wu,C., Feng,L., Du,X., Zhao,J., Shao,M., Zhang,B., Yang,X., Wu,L., Ji,X., Guddat,L.W., Yang,K., Rao,Z. and Yang,H. Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2 Proc Natl Acad Sci U S A (2022) 119, e2117142119-e2117142119. PubMed Europe PubMed DOI PMC EPMC
Zhao,Y., Fang,C., Zhang,Q., Zhang,R., Zhao,X., Duan,Y., Wang,H., Zhu,Y., Feng,L., Zhao,J., Shao,M., Yang,X., Zhang,L., Peng,C., Yang,K., Ma,D., Rao,Z. and Yang,H. Crystal structure of SARS-CoV-2 main protease in complex with protease inhibitor PF-07321332 Protein Cell (2022) 13, 689-693. PubMed Europe PubMed DOI PMC EPMC
Zhu,Y., Scholle,F., Kisthardt,S.C. and Xie,D.Y. Flavonols and dihydroflavonols inhibit the main protease activity of SARS-CoV-2 and the replication of human coronavirus 229E Virology (2022) 571, 21-33. PubMed Europe PubMed DOI PMC EPMC I

2021

Abdelhafez,O.H., Fahim,J.R., Mustafa,M., AboulMagd,A.M., Desoukey,S.Y., Hayallah,A.M., Kamel,M.S. and Abdelmohsen,U.R. Natural metabolites from the soft coral Nephthea sp. as potential SARS-CoV-2 main protease inhibitors Nat Prod Res (2021) , 1-4. PubMed Europe PubMed DOI
Abdul-Hammed,M., Adedotun,I.O., Olajide,M., Irabor,C.O., Afolabi,T.I., Gbadebo,I.O., Rhyman,L. and Ramasami,P. Virtual screening, ADMET profiling, PASS prediction, and bioactivity studies of potential inhibitory roles of alkaloids, phytosterols, and flavonoids against COVID-19 main protease (M(pro)) Nat Prod Res (2021) , 1-7. PubMed Europe PubMed DOI PMC EPMC I
Abosheasha,M.A. and El-Gowily,A.H. Superiority of cilostazol among antiplatelet FDA-approved drugs against COVID 19 M(pro) and spike protein: Drug repurposing approach Drug Dev Res (2021) 82, 217-229. PubMed Europe PubMed DOI
Adhikari,N., Banerjee,S., Baidya,S.K., Ghosh,B. and Jha,T. Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CL(pro) inhibitors: theoretical justification in light of experimental evidences SAR QSAR Environ Res (2021) 32, 473-493. PubMed Europe PubMed DOI
Ahmad,S., Waheed,Y., Ismail,S., Najmi,M.H. and Ansari,J.K. Rational design of potent anti-COVID-19 main protease drugs: An extensive multi-spectrum in silico approach J Mol Liq (2021) 330, 115636-115636. PubMed Europe PubMed DOI PMC EPMC
Aishwarya,S., Gunasekaran,K., Sagaya Jansi,R. and Sangeetha,G. From genomes to molecular dynamics - A bottom up approach in extrication of SARS CoV-2 main protease inhibitors Comput Toxicol (2021) 18, 100156-100156. PubMed Europe PubMed DOI PMC EPMC
Akhtar,M. and Shamim,S. Development of potent remdesivir derivative against SARS-CoV-2 protease inhibitors: Design, modification, molecular modeling and MD simulations Pak J Pharm Sci (2021) 34, 1119-1126. PubMed Europe PubMed
Alam,S., Sadiqi,S., Sabir,M., Nisa,S., Ahmad,S. and Abbasi,S.W. Bacillus species; a potential source of anti-SARS-CoV-2 main protease inhibitors J Biomol Struct Dyn (2021) , 1-11. PubMed Europe PubMed DOI PMC EPMC
Alhadrami,H.A., Sayed,A.M., Sharif,A.M., Azhar,E.I. and Rateb,M.E. Olive-Derived Triterpenes Suppress SARS COV-2 Main Protease: A Promising Scaffold for Future Therapeutics Molecules (2021) 26 PubMed Europe PubMed DOI PMC EPMC
Almaraz-Giron,M.A., Calderon-Jaimes,E., Carrillo,A.S., Diaz-Cervantes,E., Alonso,E.C., Islas-Jacome,A., Dominguez-Ortiz,A. and Castanon-Alonso,S.L. Search for Non-Protein Protease Inhibitors Constituted with an Indole and Acetylene Core Molecules (2021) 26 PubMed Europe PubMed DOI PMC EPMC
Almasi,F. and Mohammadipanah,F. Hypothetical targets and plausible drugs of coronavirus infection caused by SARS-CoV-2 Transbound Emerg Dis (2021) 68, 318-332. PubMed Europe PubMed DOI PMC EPMC
Amaral,J.L., Oliveira,J.T.A., Lopes,F.E.S., Freitas,C.D.T., Freire,V.N., Abreu,L.V. and Souza,P.F.N. Quantum biochemistry, molecular docking, and dynamics simulation revealed synthetic peptides induced conformational changes affecting the topology of the catalytic site of SARS-CoV-2 main protease J Biomol Struct Dyn (2021) , 1-13. PubMed Europe PubMed DOI PMC EPMC
Amendola,G., Ettari,R., Previti,S., Di Chio,C., Messere,A., Di Maro,S., Hammerschmidt,S.J., Zimmer,C., Zimmermann,R.A., Schirmeister,T., Zappala,M. and Cosconati,S. Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening J Chem Inf Model (2021) 61, 2062-2073. PubMed Europe PubMed DOI PMC EPMC
Amin,S.A., Banerjee,S., Singh,S., Qureshi,I.A., Gayen,S. and Jha,T. First structure-activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery Mol Divers (2021) PubMed Europe PubMed DOI PMC EPMC
Amin,S.A., Banerjee,S., Gayen,S. and Jha,T. Protease targeted COVID-19 drug discovery: What we have learned from the past SARS-CoV inhibitors? Eur J Med Chem (2021) 215, 113294-113294. PubMed Europe PubMed DOI PMC EPMC
Amporndanai,K., Meng,X., Shang,W., Jin,Z., Rogers,M., Zhao,Y., Rao,Z., Liu,Z.J., Yang,H., Zhang,L., O'Neill,P.M. and Samar Hasnain,S. Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives Nat Commun (2021) 12, 3061-3061. PubMed Europe PubMed DOI PMC EPMC I
Ansari,N., Rizzi,V., Carloni,P. and Parrinello,M. Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution J Am Chem Soc (2021) 143, 12930-12934. PubMed Europe PubMed DOI PMC EPMC
Arouche,T.D.S., Martins,A.Y., Ramalho,T.C., Junior,R.N.C., Costa,F.L.P., Filho,T.S.A. and Neto,A.M.J.C. Molecular Docking of Azithromycin, Ritonavir, Lopinavir, Oseltamivir, Ivermectin and Heparin Interacting with Coronavirus Disease 2019 Main and Severe Acute Respiratory Syndrome Coronavirus-2 3C-Like Proteases J Nanosci Nanotechnol (2021) 21, 2075-2089. PubMed Europe PubMed DOI I
Arutyunova,E., Khan,M.B., Fischer,C., Lu,J., Lamer,T., Vuong,W., van Belkum,M.J., McKay,R.T., Tyrrell,D.L., Vederas,J.C., Young,H.S. and Lemieux,M.J. N-Terminal Finger Stabilizes the S1 Pocket for the Reversible Feline Drug GC376 in the SARS-CoV-2 M(pro) Dimer J Mol Biol (2021) 433, 167003-167003. PubMed Europe PubMed DOI PMC EPMC
Atasever Arslan,B., Kaya,B., Sahin,O., Baday,S., Saylan,C.C. and Ulkuseven,B. The iron(III) and nickel(II) complexes with tetradentate thiosemicarbazones. Synthesis, experimental, theoretical characterization, and antiviral effect against SARS-CoV-2 J Mol Struct (2021) 1246, 131166-131166. PubMed Europe PubMed DOI PMC EPMC
Awoonor-Williams,E. and Abu-Saleh,A.A.A. Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease Phys Chem Chem Phys (2021) 23, 6746-6757. PubMed Europe PubMed DOI I
Baker,J.D., Uhrich,R.L., Kraemer,G.C., Love,J.E. and Kraemer,B.C. A drug repurposing screen identifies hepatitis C antivirals as inhibitors of the SARS-CoV2 main protease PLoS ONE (2021) 16, e0245962-e0245962. PubMed Europe PubMed DOI PMC EPMC I
Behnam,M.A.M. Protein structural heterogeneity: A hypothesis for the basis of proteolytic recognition by the main protease of SARS-CoV and SARS-CoV-2 Biochimie (2021) 182, 177-184. PubMed Europe PubMed DOI PMC EPMC
Behnam,M.A.M. and Klein,C.D. Inhibitor potency and assay conditions: A case study on SARS-CoV-2 main protease Proc Natl Acad Sci U S A (2021) 118 PubMed Europe PubMed DOI
Bhowmik,D., Sharma,R.D., Prakash,A. and Kumar,D. Identification of Nafamostat and VR23 as COVID-19 drug candidates by targeting 3CL(pro) and PL(pro) J Mol Struct (2021) 1233, 130094-130094. PubMed Europe PubMed DOI PMC EPMC I
Bissaro,M., Bolcato,G., Pavan,M., Bassani,D., Sturlese,M. and Moro,S. Inspecting the Mechanism of Fragment Hits Binding on SARS-CoV-2 M(pro) by Using Supervised Molecular Dynamics (SuMD) Simulations ChemMedChem (2021) PubMed Europe PubMed DOI
Boras,B., Jones,R.M., Anson,B.J., Arenson,D., Aschenbrenner,L., Bakowski,M.A., Beutler,N., Binder,J., Chen,E., Eng,H., Hammond,H., Hammond,J., Haupt,R.E., Hoffman,R., Kadar,E.P., Kania,R., Kimoto,E., Kirkpatrick,M.G., Lanyon,L., Lendy,E.K., Lillis,J.R., Logue,J., Luthra,S.A., Ma,C., Mason,S.W., McGrath,M.E., Noell,S., Obach,R.S., O' Brien,M.N., O'Connor,R., Ogilvie,K., Owen,D., Pettersson,M., Reese,M.R., Rogers,T.F., Rosales,R., Rossulek,M.I., Sathish,J.G., Shirai,N., Steppan,C., Ticehurst,M., Updyke,L.W., Weston,S., Zhu,Y., White,K.M., Garcia-Sastre,A., Wang,J., Chatterjee,A.K., Mesecar,A.D., Frieman,M.B., Anderson,A.S. and Allerton,C. Preclinical characterization of an intravenous coronavirus 3CL protease inhibitor for the potential treatment of COVID19 Nat Commun (2021) 12, 6055-6055. PubMed Europe PubMed DOI PMC EPMC I
Borkotoky,S., Banerjee,M., Modi,G.P. and Dubey,V.K. Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: A virtual screening approach Chem Phys Lett (2021) 770, 138446-138446. PubMed Europe PubMed DOI PMC EPMC I
Breidenbach,J., Lemke,C., Pillaiyar,T., Schakel,L., Al Hamwi,G., Diett,M., Gedschold,R., Geiger,N., Lopez,V., Mirza,S., Namasivayam,V., Schiedel,A.C., Sylvester,K., Thimm,D., Vielmuth,C., Phuong Vu,L., Zyulina,M., Bodem,J., Gutschow,M. and Muller,C.E. Targeting the Main Protease of SARS-CoV-2: From the Establishment of High Throughput Screening to the Design of Tailored Inhibitors Angew Chem Int Ed Engl (2021) PubMed Europe PubMed DOI I
Bung,N., Krishnan,S.R., Bulusu,G. and Roy,A. De novo design of new chemical entities for SARS-CoV-2 using artificial intelligence Future Med Chem (2021) 13, 575-585. PubMed Europe PubMed DOI PMC EPMC
Byun,J. and Lee,J. Identifying the Hot Spot Residues of the SARS-CoV-2 Main Protease Using MM-PBSA and Multiple Force Fields Life (Basel) (2021) 12 PubMed Europe PubMed DOI PMC EPMC
Cao,T.Q., Kim,J.A., Woo,M.H. and Min,B.S. SARS-CoV-2 main protease inhibition by compounds isolated from Luffa cylindrica using molecular docking Bioorg Med Chem Lett (2021) 40, 127972-127972. PubMed Europe PubMed DOI PMC EPMC
Cardoso,W.B. and Mendanha,S.A. Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors J Mol Struct (2021) 1225, 129143-129143. PubMed Europe PubMed DOI PMC EPMC I
Cetin,A. In silico studies on stilbenolignan analogues as SARS-CoV-2 Mpro inhibitors Chem Phys Lett (2021) 771, 138563-138563. PubMed Europe PubMed DOI PMC EPMC
Chamakuri,S., Lu,S., Ucisik,M.N., Bohren,K.M., Chen,Y.C., Du,H.C., Faver,J.C., Jimmidi,R., Li,F., Li,J.Y., Nyshadham,P., Palmer,S.S., Pollet,J., Qin,X., Ronca,S.E., Sankaran,B., Sharma,K.L., Tan,Z., Versteeg,L., Yu,Z., Matzuk,M.M., Palzkill,T. and Young,D.W. DNA-encoded chemistry technology yields expedient access to SARS-CoV-2 M(pro) inhibitors Proc Natl Acad Sci U S A (2021) 118 PubMed Europe PubMed DOI
Chen,C.C., Yu,X., Kuo,C.J., Min,J., Chen,S., Wu,S., Ma,L., Liu,K. and Guo,R.T. Overview of antiviral drug candidates targeting coronaviral 3C-like main proteases FEBS J (2021) PubMed Europe PubMed DOI
Chhetri,A., Chettri,S., Rai,P., Sinha,B. and Brahman,D. Exploration of inhibitory action of Azo imidazole derivatives against COVID-19 main protease (M(pro)): A computational study J Mol Struct (2021) 1224, 129178-129178. PubMed Europe PubMed DOI PMC EPMC I
Chia,C.S.B., Xu,W. and Shuyi Ng,P. A Patent Review on SARS Coronavirus Main Protease (3CL(pro) ) Inhibitors ChemMedChem (2021) PubMed Europe PubMed DOI V
Chiou,W.C., Hsu,M.S., Chen,Y.T., Yang,J.M., Tsay,Y.G., Huang,H.C. and Huang,C. Repurposing existing drugs: identification of SARS-CoV-2 3C-like protease inhibitors J Enzyme Inhib Med Chem (2021) 36, 147-153. PubMed Europe PubMed DOI PMC EPMC I
Cho,E., Rosa,M., Anjum,R., Mehmood,S., Soban,M., Mujtaba,M., Bux,K., Moin,S.T., Tanweer,M., Dantu,S., Pandini,A., Yin,J., Ma,H., Ramanathan,A., Islam,B., Mey,A.S.J.S., Bhowmik,D. and Haider,S. Dynamic Profiling of beta-Coronavirus 3CL M(pro) Protease Ligand-Binding Sites J Chem Inf Model (2021) 61, 3058-3073. PubMed Europe PubMed DOI PMC EPMC
Chtita,S., Belhassan,A., Bakhouch,M., Taourati,A.I., Aouidate,A., Belaidi,S., Moutaabbid,M., Belaaouad,S., Bouachrine,M. and Lakhlifi,T. QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods Chemometr Intell Lab Syst (2021) 210, 104266-104266. PubMed Europe PubMed DOI PMC EPMC
Cubuk,H. and Ozbil,M. Comparison of clinically approved molecules on SARS-CoV-2 drug target proteins: a molecular docking study Turk J Chem (2021) 45, 35-41. PubMed Europe PubMed DOI PMC EPMC I
Dampalla,C.S., Zheng,J., Perera,K.D., Wong,L.R., Meyerholz,D.K., Nguyen,H.N., Kashipathy,M.M., Battaile,K.P., Lovell,S., Kim,Y., Perlman,S., Groutas,W.C. and Chang,K.O. Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection Proc Natl Acad Sci U S A (2021) 118 PubMed Europe PubMed DOI PMC EPMC I
Daoud,S., Alabed,S.J. and Dahabiyeh,L.A. Identification of potential COVID-19 main protease inhibitors using structure-based pharmacophore approach, molecular docking and repurposing studies Acta Pharm (2021) 71, 163-174. PubMed Europe PubMed DOI I
de Azevedo Junior,W.F., Bitencourt-Ferreira,G., Godoy,J.R., Adriano,H.M.A., Dos Santos Bezerra,W.A. and Dos Santos Soares,A.M. Protein-ligand Docking Simulations with AutoDock4 Focused on the Main Protease of SARS-CoV-2 Curr Med Chem (2021) PubMed Europe PubMed DOI V
de Vries,M., Mohamed,A.S., Prescott,R.A., Valero-Jimenez,A.M., Desvignes,L., O'Connor,R., Steppan,C., Devlin,J.C., Ivanova,E., Herrera,A., Schinlever,A., Loose,P., Ruggles,K., Koralov,S.B., Anderson,A.S., Binder,J. and Dittmann,M. A comparative analysis of SARS-CoV-2 antivirals characterizes 3CL(pro) inhibitor PF-00835231 as a potential new treatment for COVID-19 J Virol (2021) PubMed Europe PubMed DOI I
Debnath,S., Bhaumik,S., Sen,D. and Debnath,B. Phytochemicals of Zingiberaceae family exhibit potentiality against SARS-CoV-2 main protease identified by a rational computer-aided drug design Nat Prod Res (2021) , 1-6. PubMed Europe PubMed DOI
Delaney,C., Sheng,Y., Pectol,D.C., Vantansever,E., Zhang,H., Bhuvanesh,N., Salas,I., Liu,W.R., Fierke,C.F. and Darensbourg,M.Y. Zinc thiotropolone combinations as inhibitors of the SARS-CoV-2 main protease Dalton Trans (2021) PubMed Europe PubMed DOI
Diaz,N. and Suarez,D. Influence of charge configuration on substrate binding to SARS-CoV-2 main protease Chem Commun (Camb) (2021) 57, 5314-5317. PubMed Europe PubMed DOI
Drazic,T., Kuhl,N., Leuthold,M.M., Behnam,M.A.M. and Klein,C.D. Efficiency Improvements and Discovery of New Substrates for a SARS-CoV-2 Main Protease FRET Assay SLAS Discov (2021) , 24725552211020681-24725552211020681. PubMed Europe PubMed DOI
Dubanevics,I. and McLeish,T.C.B. Computational analysis of dynamic allostery and control in the SARS-CoV-2 main protease J R Soc Interface (2021) 18, 20200591-20200591. PubMed Europe PubMed DOI
El-Mageed,H.R.A., Abdelrheem,D.A., Ahmed,S.A., Rahman,A.A., Elsayed,K.N.M., Ahmed,S.A., El-Bassuony,A.A. and Mohamed,H.S. Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study Struct Chem (2021) , 1-16. PubMed Europe PubMed DOI PMC EPMC I
Elzupir,A.O. Molecular Docking and Dynamics Investigations for Identifying Potential Inhibitors of the 3-Chymotrypsin-like Protease of SARS-CoV-2: Repurposing of Approved Pyrimidonic Pharmaceuticals for COVID-19 Treatment Molecules (2021) 26 PubMed Europe PubMed DOI PMC EPMC
Ferreira,J.C., Fadl,S., Ilter,M., Pekel,H., Rezgui,R., Sensoy,O. and Rabeh,W.M. Dimethyl sulfoxide reduces the stability but enhances catalytic activity of the main SARS-CoV-2 protease 3CLpro FASEB J (2021) 35, e21774-e21774. PubMed Europe PubMed DOI
Fischer,A., Sellner,M., Mitusinska,K., Bzowka,M., Lill,M.A., Gora,A. and Smiesko,M. Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2 Int J Mol Sci (2021) 22 PubMed Europe PubMed DOI PMC EPMC
Fung,S.Y., Siu,K.L., Lin,H., Yeung,M.L. and Jin,D.Y. SARS-CoV-2 main protease suppresses type I interferon production by preventing nuclear translocation of phosphorylated IRF3 Int J Biol Sci (2021) 17, 1547-1554. PubMed Europe PubMed DOI PMC EPMC
Gao,K., Wang,R., Chen,J., Tepe,J.J., Huang,F. and Wei,G.W. Perspectives on SARS-CoV-2 Main Protease Inhibitors J Med Chem (2021) 64, 16922-16955. PubMed Europe PubMed DOI
Ghosh,K., Amin,S.A., Gayen,S. and Jha,T. Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors J Mol Struct (2021) 1224, 129026-129026. PubMed Europe PubMed DOI PMC EPMC
Gunther,S., Reinke,P.Y.A., Fernandez-Garcia,Y., Lieske,J., Lane,T.J., Ginn,H.M., Koua,F.H.M., Ehrt,C., Ewert,W., Oberthuer,D., Yefanov,O., Meier,S., Lorenzen,K., Krichel,B., Kopicki,J.D., Gelisio,L., Brehm,W., Dunkel,I., Seychell,B., Gieseler,H., Norton-Baker,B., Escudero-Perez,B., Domaracky,M., Saouane,S., Tolstikova,A., White,T.A., Hanle,A., Groessler,M., Fleckenstein,H., Trost,F., Galchenkova,M., Gevorkov,Y., Li,C., Awel,S., Peck,A., Barthelmess,M., Schlunzen,F., Lourdu Xavier,P., Werner,N., Andaleeb,H., Ullah,N., Falke,S., Srinivasan,V., Franca,B.A., Schwinzer,M., Brognaro,H., Rogers,C., Melo,D., Zaitseva-Doyle,J.J., Knoska,J., Pena-Murillo,G.E., Mashhour,A.R., Hennicke,V., Fischer,P., Hakanpaa,J., Meyer,J., Gribbon,P., Ellinger,B., Kuzikov,M., Wolf,M., Beccari,A.R., Bourenkov,G., von Stetten,D., Pompidor,G., Bento,I., Panneerselvam,S., Karpics,I., Schneider,T.R., Garcia-Alai,M.M., Niebling,S., Gunther,C., Schmidt,C., Schubert,R., Han,H., Boger,J., Monteiro,D.C.F., Zhang,L., Sun,X., Pletzer-Zelgert,J., Wollenhaupt,J., Feiler,C.G., Weiss,M.S., Schulz,E.C., Mehrabi,P., Karnicar,K., Usenik,A., Loboda,J., Tidow,H., Chari,A., Hilgenfeld,R., Uetrecht,C., Cox,R., Zaliani,A., Beck,T., Rarey,M., Gunther,S., Turk,D., Hinrichs,W., Chapman,H.N., Pearson,A.R., Betzel,C. and Meents,A. X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease Science (2021) 372, 642-646. PubMed Europe PubMed DOI
Guo,S., Xie,H., Lei,Y., Liu,B., Zhang,L., Xu,Y. and Zuo,Z. Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation Bioorg Chem (2021) 110, 104767-104767. PubMed Europe PubMed DOI PMC EPMC
Hammerschmidt,S.J., Muller,P. and Schirmeister,T. SARS-CoV-PLpro-Inhibitoren als m”gliche Breitspektrum-Virostatika BIOspektrum (Heidelb) (2021) 27, 254-256. PubMed Europe PubMed DOI PMC EPMC
Hariyono,P., Patramurti,C., Candrasari,D.S. and Hariono,M. An integrated virtual screening of compounds from Carica papaya leaves against multiple protein targets of SARS-Coronavirus-2 Results Chem (2021) 3, 100113-100113. PubMed Europe PubMed DOI PMC EPMC
Hartini,Y., Saputra,B., Wahono,B., Auw,Z., Indayani,F., Adelya,L., Namba,G. and Hariono,M. Biflavonoid as potential 3-chymotrypsin-like protease (3CLpro) inhibitor of SARS-Coronavirus Results Chem (2021) 3, 100087-100087. PubMed Europe PubMed DOI PMC EPMC V
Hattori,S.I., Higashi-Kuwata,N., Hayashi,H., Allu,S.R., Raghavaiah,J., Bulut,H., Das,D., Anson,B.J., Lendy,E.K., Takamatsu,Y., Takamune,N., Kishimoto,N., Murayama,K., Hasegawa,K., Li,M., Davis,D.A., Kodama,E.N., Yarchoan,R., Wlodawer,A., Misumi,S., Mesecar,A.D., Ghosh,A.K. and Mitsuya,H. A small molecule compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication Nat Commun (2021) 12, 668-668. PubMed Europe PubMed DOI PMC EPMC I
Hu,Y., Ma,C., Szeto,T., Hurst,B., Tarbet,B. and Wang,J. Boceprevir, Calpain Inhibitors II and XII, and GC-376 Have Broad-Spectrum Antiviral Activity against Coronaviruses ACS Infect Dis (2021) 7, 586-597. PubMed Europe PubMed DOI PMC EPMC I
Huff,S., Kummetha,I.R., Tiwari,S.K., Huante,M.B., Clark,A.E., Wang,S., Bray,W., Smith,D., Carlin,A.F., Endsley,M. and Rana,T.M. Discovery and Mechanism of SARS-CoV-2 Main Protease Inhibitors J Med Chem (2021) PubMed Europe PubMed DOI PMC EPMC
Ihssen,J., Faccio,G., Yao,C., Sirec,T. and Spitz,U. Fluorogenic in vitro activity assay for the main protease M(pro) from SARS-CoV-2 and its adaptation to the identification of inhibitors STAR Protoc (2021) 2, 100793-100793. PubMed Europe PubMed DOI PMC EPMC
Iketani,S., Forouhar,F., Liu,H., Hong,S.J., Lin,F.Y., Nair,M.S., Zask,A., Huang,Y., Xing,L., Stockwell,B.R., Chavez,A. and Ho,D.D. Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors Nat Commun (2021) 12, 2016-2016. PubMed Europe PubMed DOI PMC EPMC I
Iketani,S., Forouhar,F., Liu,H., Hong,S.J., Lin,F.Y., Nair,M.S., Zask,A., Huang,Y., Xing,L., Stockwell,B.R., Chavez,A. and Ho,D.D. Author Correction: Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors Nat Commun (2021) 12, 2708-2708. PubMed Europe PubMed DOI PMC EPMC
Jaskolski,M., Dauter,Z., Shabalin,I.G., Gilski,M., Brzezinski,D., Kowiel,M., Rupp,B. and Wlodawer,A. Crystallographic models of SARS-CoV-2 3CL(pro): in-depth assessment of structure quality and validation IUCrJ (2021) 8, 238-256. PubMed Europe PubMed DOI PMC EPMC
Jin,Z., Mantri,Y., Retout,M., Cheng,Y., Zhou,J., Jorns,A., Fajtova,P., Yim,W., Moore,C., Xu,M., Creyer,M.N., Borum,R.M., Zhou,J., Wu,Z., He,T., Penny,W.F., O'Donoghue,A.J. and Jokerst,J.V. A Charge-Switchable Zwitterionic Peptide for Rapid Detection of SARS-CoV-2 Main Protease Angew Chem Int Ed Engl (2021) , e202112995-e202112995. PubMed Europe PubMed DOI
Karges,J., Kalaj,M., Bembicky,M. and Cohen,S.M. Re(I) Tricarbonyl Complexes as Coordinate Covalent Inhibitors for the SARS-CoV-2 Main Cysteine Protease Angew Chem Int Ed Engl (2021) PubMed Europe PubMed DOI
Khater,I. and Nassar,A. In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease Biochem Biophys Rep (2021) 27, 101032-101032. PubMed Europe PubMed DOI PMC EPMC
Kidera,A., Moritsugu,K., Ekimoto,T. and Ikeguchi,M. Allosteric Regulation of 3CL Protease of SARS-CoV-2 and SARS-CoV Observed in the Crystal Structure Ensemble J Mol Biol (2021) 433, 167324-167324. PubMed Europe PubMed DOI PMC EPMC
Kneller,D.W., Phillips,G., Weiss,K.L., Zhang,Q., Coates,L. and Kovalevsky,A. Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography J Med Chem (2021) 64, 4991-5000. PubMed Europe PubMed DOI PMC EPMC I
Kneller,D.W., Li,H., Galanie,S., Phillips,G., Labbe,A., Weiss,K.L., Zhang,Q., Arnould,M.A., Clyde,A., Ma,H., Ramanathan,A., Jonsson,C.B., Head,M.S., Coates,L., Louis,J.M., Bonnesen,P.V. and Kovalevsky,A. Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease J Med Chem (2021) PubMed Europe PubMed DOI PMC EPMC
Kneller,D.W., Zhang,Q., Coates,L., Louis,J.M. and Kovalevsky,A. Michaelis-like complex of SARS-CoV-2 main protease visualized by room-temperature X-ray crystallography IUCrJ (2021) 8, 973-979. PubMed Europe PubMed DOI PMC EPMC
Krishnamoorthy,N. and Fakhro,K. Identification of mutation resistance coldspots for targeting the SARS-CoV2 main protease IUBMB Life (2021) 73, 670-675. PubMed Europe PubMed DOI
Kumar Verma,A., Kumar,V., Singh,S., Goswami,B.C., Camps,I., Sekar,A., Yoon,S. and Lee,K.W. Repurposing potential of Ayurvedic medicinal plants derived active principles against SARS-CoV-2 associated target proteins revealed by molecular docking, molecular dynamics and MM-PBSA studies Biomed Pharmacother (2021) 137, 111356-111356. PubMed Europe PubMed DOI PMC EPMC I
Kumar,A., Loharch,S., Kumar,S., Ringe,R.P. and Parkesh,R. Exploiting cheminformatic and machine learning to navigate the available chemical space of potential small molecule inhibitors of SARS-CoV-2 Comput Struct Biotechnol J (2021) 19, 424-438. PubMed Europe PubMed DOI PMC EPMC I
Kumar,P. and Mohanty,D. Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS-CoV-2 Main Protease Mol Inform (2021) , e2100178-e2100178. PubMed Europe PubMed DOI
Kuo,C.J., Chao,T.L., Kao,H.C., Tsai,Y.M., Liu,Y.K., Wang,L.H., Hsieh,M.C., Chang,S.Y. and Liang,P.H. Kinetic characterization and inhibitor screening for the proteases leading to identification of drugs against SARS-CoV-2 Antimicrob Agents Chemother (2021) PubMed Europe PubMed DOI
Lata,S. and Akif,M. Comparative protein structure network analysis on 3CL(pro) from SARS-CoV-1 and SARS-CoV-2 Proteins (2021) PubMed Europe PubMed DOI
Li,Z., Lin,Y., Huang,Y.Y., Liu,R., Zhan,C.G., Wang,X. and Luo,H.B. Reply to Ma and Wang: Reliability of various in vitro activity assays on SARS-CoV-2 main protease inhibitors Proc Natl Acad Sci U S A (2021) 118 PubMed Europe PubMed DOI
Li,Z., Liu,R., Zhan,C.G., Wang,X. and Luo,H.B. Reply to Behnam and Klein: Potential role of the His-tag in C-terminal His-tagged SARS-CoV-2 main protease Proc Natl Acad Sci U S A (2021) 118 PubMed Europe PubMed DOI
Lin,Y., Zang,R., Ma,Y., Wang,Z., Li,L., Ding,S., Zhang,R., Wei,Z., Yang,J. and Wang,X. Xanthohumol Is a Potent Pan-Inhibitor of Coronaviruses Targeting Main Protease Int J Mol Sci (2021) 22 PubMed Europe PubMed DOI PMC EPMC I
Liu,C., Boland,S., Scholle,M.D., Bardiot,D., Marchand,A., Chaltin,P., Blatt,L.M., Beigelman,L., Symons,J.A., Raboisson,P., Gurard-Levin,Z.A., VanDyck,K. and Deval,J. Dual inhibition of SARS-CoV-2 and human rhinovirus with protease inhibitors in clinical development Antiviral Res (2021) 187, 105020-105020. PubMed Europe PubMed DOI PMC EPMC I
Liu,H., Ye,F., Sun,Q., Liang,H., Li,C., Li,S., Lu,R., Huang,B., Tan,W. and Lai,L. Scutellaria baicalensis extract and baicalein inhibit replication of SARS-CoV-2 and its 3C-like protease in vitro J Enzyme Inhib Med Chem (2021) 36, 497-503. PubMed Europe PubMed DOI PMC EPMC I
Liu,J., Zhai,Y., Liang,L., Zhu,D., Zhao,Q. and Qiu,Y. Molecular modeling evaluation of the binding effect of five protease inhibitors to COVID-19 main protease Chem Phys (2021) 542, 111080-111080. PubMed Europe PubMed DOI PMC EPMC I
Llanos,M.A., Gantner,M.E., Rodriguez,S., Alberca,L.N., Bellera,C.L., Talevi,A. and Gavernet,L. Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study J Chem Inf Model (2021) PubMed Europe PubMed DOI
Lockbaum,G.J., Reyes,A.C., Lee,J.M., Tilvawala,R., Nalivaika,E.A., Ali,A., Kurt Yilmaz,N., Thompson,P.R. and Schiffer,C.A. Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188 Viruses (2021) 13 PubMed Europe PubMed DOI I
Lockbaum,G.J., Henes,M., Lee,J.M., Timm,J., Nalivaika,E.A., Thompson,P.R., Kurt Yilmaz,N. and Schiffer,C.A. Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode Biochemistry (2021) PubMed Europe PubMed DOI PMC EPMC I
Loschwitz,J., Jackering,A., Keutmann,M., Olagunju,M., Eberle,R.J., Coronado,M.A., Olubiyi,O.O. and Strodel,B. Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay Bioorg Chem (2021) 111, 104862-104862. PubMed Europe PubMed DOI PMC EPMC
Luan,B. and Huynh,T. Crystal-structures-guided design of fragment-based drugs for inhibiting the main protease of SARS-CoV-2 Proteins (2021) PubMed Europe PubMed DOI
Lv,Z., Cano,K.E., Jia,L., Drag,M., Huang,T.T. and Olsen,S.K. Targeting SARS-CoV-2 Proteases for COVID-19 Antiviral Development Front Chem (2021) 9, 819165-819165. PubMed Europe PubMed DOI PMC EPMC V
Ma,C. and Wang,J. Dipyridamole, chloroquine, montelukast sodium, candesartan, oxytetracycline, and atazanavir are not SARS-CoV-2 main protease inhibitors Proc Natl Acad Sci U S A (2021) 118 PubMed Europe PubMed DOI
MacDonald,E.A., Frey,G., Namchuk,M.N., Harrison,S.C., Hinshaw,S.M. and Windsor,I.W. Recognition of Divergent Viral Substrates by the SARS-CoV-2 Main Protease ACS Infect Dis (2021) 7, 2591-2595. PubMed Europe PubMed DOI PMC EPMC
Macip,G., Garcia-Segura,P., Mestres-Truyol,J., Saldivar-Espinoza,B., Pujadas,G. and Garcia-Vallve,S. A Review of the Current Landscape of SARS-CoV-2 Main Protease Inhibitors: Have We Hit the Bullseye Yet? Int J Mol Sci (2021) 23 PubMed Europe PubMed DOI PMC EPMC V
Macip,G., Garcia-Segura,P., Mestres-Truyol,J., Saldivar-Espinoza,B., Ojeda-Montes,M.J., Gimeno,A., Cereto-Massague,A., Garcia-Vallve,S. and Pujadas,G. Haste makes waste: A critical review of docking-based virtual screening in drug repurposing for SARS-CoV-2 main protease (M-pro) inhibition Med Res Rev (2021) PubMed Europe PubMed DOI
Mahmud,S., Uddin,M.A.R., Paul,G.K., Shimu,M.S.S., Islam,S., Rahman,E., Islam,A., Islam,M.S., Promi,M.M., Emran,T.B. and Saleh,M.A. Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2 Brief Bioinform (2021) PubMed Europe PubMed DOI V I
Manandhar,A., Blass,B.E., Colussi,D.J., Almi,I., Abou-Gharbia,M., Klein,M.L. and Elokely,K.M. Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and In Vitro Screening J Chem Inf Model (2021) 61, 1020-1032. PubMed Europe PubMed DOI PMC EPMC I
Marimuthu,P., Gorle,S. and Karnati,K.R. Mechanistic Insights into SARS-CoV-2 Main Protease Inhibition Reveals Hotspot Residues J Chem Inf Model (2021) 61, 6053-6065. PubMed Europe PubMed DOI
Mathieu,C., Touret,F., Jacquemin,C., Janin,Y.L., Nougairede,A., Brailly,M., Mazelier,M., Decimo,D., Vasseur,V., Hans,A., Valle-Casuso,J.C., de Lamballerie,X., Horvat,B., Andre,P., Si-Tahar,M., Lotteau,V. and Vidalain,P.O. A Bioluminescent 3CL(Pro) Activity Assay to Monitor SARS-CoV-2 Replication and Identify Inhibitors Viruses (2021) 13 PubMed Europe PubMed DOI PMC EPMC
Meyer,B., Chiaravalli,J., Gellenoncourt,S., Brownridge,P., Bryne,D.P., Daly,L.A., Grauslys,A., Walter,M., Agou,F., Chakrabarti,L.A., Craik,C.S., Eyers,C.E., Eyers,P.A., Gambin,Y., Jones,A.R., Sierecki,E., Verdin,E., Vignuzzi,M. and Emmott,E. Characterising proteolysis during SARS-CoV-2 infection identifies viral cleavage sites and cellular targets with therapeutic potential Nat Commun (2021) 12, 5553-5553. PubMed Europe PubMed DOI PMC EPMC K
Meyers,J.M., Ramanathan,M., Shanderson,R.L., Donohue,L., Ferguson,I., Guo,M.G., Rao,D.S., Miao,W., Reynolds,D., Yang,X., Zhao,Y., Yang,Y.Y., Wang,Y. and Khavari,P.A. The proximal proteome of 17 SARS-CoV-2 proteins links to disrupted antiviral signaling and host translation bioRxiv (2021) PubMed Europe PubMed DOI
Milligan,J.C., Zeisner,T.U., Papageorgiou,G., Joshi,D., Soudy,C., Ulferts,R., Wu,M., Lim,C.T., Tan,K.W., Weissmann,F., Canal,B., Fujisawa,R., Deegan,T., Nagaraj,H., Bineva-Todd,G., Basier,C., Curran,J.F., Howell,M., Beale,R., Labib,K., O'Reilly,N. and Diffley,J.F.X. Identifying SARS-CoV-2 antiviral compounds by screening for small molecule inhibitors of Nsp5 main protease Biochem J (2021) 478, 2499-2515. PubMed Europe PubMed DOI PMC EPMC
Muthu Kumar,T., Rohini,K., James,N., Shanthi,V. and Ramanathan,K. Discovery of potent Covid-19 main protease inhibitors using integrated drug-repurposing strategy Biotechnol Appl Biochem (2021) PubMed Europe PubMed DOI
Namsani,S., Pramanik,D., Khan,M.A., Roy,S. and Singh,J.K. Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2 J Biomol Struct Dyn (2021) , 1-16. PubMed Europe PubMed DOI
Noske,G.D., Nakamura,A.M., Gawriljuk,V.O., Fernandes,R.S., Lima,G.M.A., Rosa,H.V.D., Pereira,H.D., Zeri,A.C.M., Nascimento,A.F.Z., Freire,M.C.L.C., Fearon,D., Douangamath,A., von Delft,F., Oliva,G. and Godoy,A.S. A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process J Mol Biol (2021) 433, 167118-167118. PubMed Europe PubMed DOI PMC EPMC
O'Brien,A., Chen,D.Y., Hackbart,M., Close,B.J., O'Brien,T.E., Saeed,M. and Baker,S.C. Detecting SARS-CoV-2 3CLpro expression and activity using a polyclonal antiserum and a luciferase-based biosensor Virology (2021) 556, 73-78. PubMed Europe PubMed DOI PMC EPMC
Padhi,A.K. and Tripathi,T. Targeted design of drug binding sites in the main protease of SARS-CoV-2 reveals potential signatures of adaptation Biochem Biophys Res Commun (2021) 555, 147-153. PubMed Europe PubMed DOI PMC EPMC I
Panchariya,L., Khan,W.A., Kuila,S., Sonkar,K., Sahoo,S., Ghoshal,A., Kumar,A., Verma,D.K., Hasan,A., Khan,M.A., Jain,N., Mohapatra,A.K., Das,S., Thakur,J.K., Maiti,S., Nanda,R.K., Halder,R., Sunil,S. and Arockiasamy,A. Zinc(2+) ion inhibits SARS-CoV-2 main protease and viral replication in vitro Chem Commun (Camb) (2021) 57, 10083-10086. PubMed Europe PubMed DOI
Pathak,N., Chen,Y.T., Hsu,Y.C., Hsu,N.Y., Kuo,C.J., Tsai,H.P., Kang,J.J., Huang,C.H., Chang,S.Y., Chang,Y.H., Liang,P.H. and Yang,J.M. Uncovering Flexible Active Site Conformations of SARS-CoV-2 3CL Proteases through Protease Pharmacophore Clusters and COVID-19 Drug Repurposing ACS Nano (2021) 15, 857-872. PubMed Europe PubMed DOI I
Pekel,H., Ilter,M. and Sensoy,O. Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein J Biomol Struct Dyn (2021) , 1-16. PubMed Europe PubMed DOI PMC EPMC I
Qiao,J., Li,Y.S., Zeng,R., Liu,F.L., Luo,R.H., Huang,C., Wang,Y.F., Zhang,J., Quan,B., Shen,C., Mao,X., Liu,X., Sun,W., Yang,W., Ni,X., Wang,K., Xu,L., Duan,Z.L., Zou,Q.C., Zhang,H.L., Qu,W., Long,Y.H., Li,M.H., Yang,R.C., Liu,X., You,J., Zhou,Y., Yao,R., Li,W.P., Liu,J.M., Chen,P., Liu,Y., Lin,G.F., Yang,X., Zou,J., Li,L., Hu,Y., Lu,G.W., Li,W.M., Wei,Y.Q., Zheng,Y.T., Lei,J. and Yang,S. SARS-CoV-2 M(pro) inhibitors with antiviral activity in a transgenic mouse model Science (2021) PubMed Europe PubMed DOI I
Qiao,Z., Wei,N., Jin,L., Zhang,H., Luo,J., Zhang,Y. and Wang,K. The Mpro structure-based modifications of ebselen derivatives for improved antiviral activity against SARS-CoV-2 virus Bioorg Chem (2021) 117, 105455-105455. PubMed Europe PubMed DOI PMC EPMC I
Rajpoot,S., Alagumuthu,M. and Baig,M.S. Dual targeting of 3CL(pro) and PL(pro) of SARS-CoV-2: A novel structure-based design approach to treat COVID-19 Curr Res Struct Biol (2021) 3, 9-18. PubMed Europe PubMed DOI PMC EPMC
Refaey,R.H., El-Ashrey,M.K. and Nissan,Y.M. Repurposing of renin inhibitors as SARS-COV-2 main protease inhibitors: A computational study Virology (2021) 554, 48-54. PubMed Europe PubMed DOI PMC EPMC I
Resnick,S.J., Iketani,S., Hong,S.J., Zask,A., Liu,H., Kim,S., Melore,S., Lin,F.Y., Nair,M.S., Huang,Y., Lee,S., Tay,N.E.S., Rovis,T., Yang,H.W., Xing,L., Stockwell,B.R., Ho,D.D. and Chavez,A. Inhibitors of coronavirus 3CL proteases protect cells from protease-mediated cytotoxicity J Virol (2021) PubMed Europe PubMed DOI
Robertson,A.J., Courtney,J.M., Shen,Y., Ying,J. and Bax,A. Concordance of X-ray and AlphaFold2 Models of SARS-CoV-2 Main Protease with Residual Dipolar Couplings Measured in Solution J Am Chem Soc (2021) 143, 19306-19310. PubMed Europe PubMed DOI PMC EPMC
Roe,M.K., Junod,N.A., Young,A.R., Beachboard,D.C. and Stobart,C.C. Targeting novel structural and functional features of coronavirus protease nsp5 (3CL(pro), M(pro)) in the age of COVID-19 J Gen Virol (2021) PubMed Europe PubMed DOI V
Sahlan,M., Irdiani,R., Flamandita,D., Aditama,R., Alfarraj,S., Ansari,M.J., Khayrani,A.C., Pratami,D.K. and Lischer,K. Molecular interaction analysis of Sulawesi propolis compounds with SARS-CoV-2 main protease as preliminary study for COVID-19 drug discovery J King Saud Univ Sci (2021) 33, 101234-101234. PubMed Europe PubMed DOI PMC EPMC
Shah,A., Patel,V. and Parmar,B. Discovery of Some Antiviral Natural products to fight against Novel Corona Virus (SARS-CoV-2) using Insilico approach Comb Chem High Throughput Screen (2021) 24, 1271-1280. PubMed Europe PubMed DOI I
Shaheer,M., Singh,R. and Sobhia,M.E. Protein degradation: a novel computational approach to design protein degrader probes for main protease of SARS-CoV-2 J Biomol Struct Dyn (2021) , 1-13. PubMed Europe PubMed DOI
Sharma,A., Kaliya,K. and Maurya,S.K. Recent Advances in Discovery of Potent Proteases Inhibitors Targeting the SARS Coronaviruses Curr Top Med Chem (2021) 21, 307-328. PubMed Europe PubMed DOI V
Sheik Amamuddy,O., Afriyie Boateng,R., Barozi,V., Wavinya Nyamai,D. and Tastan Bishop,O. Novel dynamic residue network analysis approaches to study allosteric modulation: SARS-CoV-2 M(pro) and its evolutionary mutations as a case study Comput Struct Biotechnol J (2021) 19, 6431-6455. PubMed Europe PubMed DOI PMC EPMC
Shekaari,A. and Jafari,M. Structural dynamics of COVID-19 main protease J Mol Struct (2021) 1223, 129235-129235. PubMed Europe PubMed DOI PMC EPMC
Sherif,Y.E., Gabr,S.A., Hosny,N.M., Alghadir,A.H. and Alansari,R. Phytochemicals of Rhus spp. as Potential Inhibitors of the SARS-CoV-2 Main Protease: Molecular Docking and Drug-Likeness Study Evid Based Complement Alternat Med (2021) 2021, 8814890-8814890. PubMed Europe PubMed DOI PMC EPMC
Sobhia,M.E., Ghosh,K., Sivangula,S., Kumar,S. and Singh,H. Identification of potential SARS-CoV-2 M(pro) inhibitors integrating molecular docking and water thermodynamics J Biomol Struct Dyn (2021) , 1-11. PubMed Europe PubMed DOI
Steuten,K., Kim,H., Widen,J.C., Babin,B.M., Onguka,O., Lovell,S., Bolgi,O., Cerikan,B., Neufeldt,C.J., Cortese,M., Muir,R.K., Bennett,J.M., Geiss-Friedlander,R., Peters,C., Bartenschlager,R. and Bogyo,M. Challenges for Targeting SARS-CoV-2 Proteases as a Therapeutic Strategy for COVID-19 ACS Infect Dis (2021) PubMed Europe PubMed DOI PMC EPMC
Su,H., Yao,S., Zhao,W., Zhang,Y., Liu,J., Shao,Q., Wang,Q., Li,M., Xie,H., Shang,W., Ke,C., Feng,L., Jiang,X., Shen,J., Xiao,G., Jiang,H., Zhang,L., Ye,Y. and Xu,Y. Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease Nat Commun (2021) 12, 3623-3623. PubMed Europe PubMed DOI PMC EPMC I
Sun,Q., Ye,F., Liang,H., Liu,H., Li,C., Lu,R., Huang,B., Zhao,L., Tan,W. and Lai,L. Bardoxolone and bardoxolone methyl, two Nrf2 activators in clinical trials, inhibit SARS-CoV-2 replication and its 3C-like protease Signal Transduct Target Ther (2021) 6, 212-212. PubMed Europe PubMed DOI PMC EPMC
Sztain,T., Amaro,R. and McCammon,J.A. Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease J Chem Inf Model (2021) PubMed Europe PubMed DOI PMC EPMC
Tekpinar,M. and Yildirim,A. Impact of dimerization and N3 binding on molecular dynamics of SARS-CoV and SARS-CoV-2 main proteases J Biomol Struct Dyn (2021) , 1-12. PubMed Europe PubMed DOI PMC EPMC
Terse,V.L. and Gosavi,S. The Molecular Mechanism of Domain Swapping of the C-Terminal Domain of the SARS-Coronavirus Main Protease Biophys J (2021) 120, 504-516. PubMed Europe PubMed DOI PMC EPMC
Tian,D., Liu,Y., Liang,C., Xin,L., Xie,X., Zhang,D., Wan,M., Li,H., Fu,X., Liu,H. and Cao,W. An update review of emerging small-molecule therapeutic options for COVID-19 Biomed Pharmacother (2021) 137, 111313-111313. PubMed Europe PubMed DOI PMC EPMC
Tripathi,N., Tripathi,N. and Goshisht,M.K. COVID-19: inflammatory responses, structure-based drug design and potential therapeutics Mol Divers (2021) PubMed Europe PubMed DOI PMC EPMC V I
Tuli,H.S., Sood,S., Kaur,J., Kumar,P., Seth,P., Punia,S., Yadav,P., Sharma,A.K., Aggarwal,D. and Sak,K. Mechanistic insight into anti-COVID-19 drugs: recent trends and advancements 3 Biotech (2021) 11, 110-110. PubMed Europe PubMed DOI PMC EPMC V I
VanDyck,K., Abdelnabi,R., Gupta,K., Jochmans,D., Jekle,A., Deval,J., Misner,D., Bardiot,D., Foo,C.S., Liu,C., Ren,S., Beigelman,L., Blatt,L.M., Boland,S., Vangeel,L., Dejonghe,S., Chaltin,P., Marchand,A., Serebryany,V., Stoycheva,A., Chanda,S., Symons,J.A., Raboisson,P. and Neyts,J. ALG-097111, a potent and selective SARS-CoV-2 3-chymotrypsin-like cysteine protease inhibitor exhibits in vivo efficacy in a Syrian Hamster model Biochem Biophys Res Commun (2021) 555, 134-139. PubMed Europe PubMed DOI PMC EPMC I
VanDyck,K. and Deval,J. Considerations for the discovery and development of 3-chymotrypsin-like cysteine protease inhibitors targeting SARS-CoV-2 infection Curr Opin Virol (2021) 49, 36-40. PubMed Europe PubMed DOI PMC EPMC V I
Vatansever,E.C., Yang,K.S., Drelich,A.K., Kratch,K.C., Cho,C.C., Kempaiah,K.R., Hsu,J.C., Mellott,D.M., Xu,S., Tseng,C.K. and Liu,W.R. Bepridil is potent against SARS-CoV-2 in vitro Proc Natl Acad Sci U S A (2021) 118 PubMed Europe PubMed DOI I
Venugopal,P.P. and Chakraborty,D. Molecular mechanism of inhibition of COVID-19 main protease by beta-adrenoceptor agonists and adenosine deaminase inhibitors using in silico methods J Biomol Struct Dyn (2021) , 1-16. PubMed Europe PubMed DOI PMC EPMC
Verma,A.K. and Aggarwal,R. Repurposing potential of FDA-approved and investigational drugs for COVID-19 targeting SARS-CoV-2 spike and main protease and validation by machine learning algorithm Chem Biol Drug Des (2021) 97, 836-853. PubMed Europe PubMed DOI
Verma,V.A., Saundane,A.R., Meti,R.S. and Vennapu,D.R. Synthesis of novel indolo[3,2-c]isoquinoline derivatives bearing pyrimidine, piperazine rings and their biological evaluation and docking studies against COVID-19 virus main protease J Mol Struct (2021) 1229, 129829-129829. PubMed Europe PubMed DOI PMC EPMC
Wenzel,J., Lampe,J., Muller-Fielitz,H., Schuster,R., Zille,M., Muller,K., Krohn,M., Korbelin,J., Zhang,L., Ozorhan,U., Neve,V., Wagner,J.U.G., Bojkova,D., Shumliakivska,M., Jiang,Y., Fahnrich,A., Ott,F., Sencio,V., Robil,C., Pfefferle,S., Sauve,F., Coelho,C.F.F., Franz,J., Spiecker,F., Lembrich,B., Binder,S., Feller,N., Konig,P., Busch,H., Collin,L., Villasenor,R., Johren,O., Altmeppen,H.C., Pasparakis,M., Dimmeler,S., Cinatl,J., Puschel,K., Zelic,M., Ofengeim,D., Stadelmann,C., Trottein,F., Nogueiras,R., Hilgenfeld,R., Glatzel,M., Prevot,V. and Schwaninger,M. The SARS-CoV-2 main protease M(pro) causes microvascular brain pathology by cleaving NEMO in brain endothelial cells Nat Neurosci (2021) 24, 1522-1533. PubMed Europe PubMed DOI PMC EPMC
Yan,F. and Gao,F. An overview of potential inhibitors targeting non-structural proteins 3 (PL(pro) and Mac1) and 5 (3CL(pro)/M(pro)) of SARS-CoV-2 Comput Struct Biotechnol J (2021) 19, 4868-4883. PubMed Europe PubMed DOI PMC EPMC V
Yan,G., Qi,H., Yan,H., Fu,Z., Liu,X. and Chen,Y. [Preparation and identification of rat polyclonal antibody against SARS-CoV-2 main protease (Mpro)] Xi Bao Yu Fen Zi Mian Yi Xue Za Zhi (2021) 37, 1032-1037. PubMed Europe PubMed
Yan,S. and Wu,G. Potential 3-chymotrypsin-like cysteine protease cleavage sites in the coronavirus polyproteins pp1a and pp1ab and their possible relevance to COVID-19 vaccine and drug development FASEB J (2021) 35, e21573-e21573. PubMed Europe PubMed DOI
Yang,H. and Yang,J. A review of the latest research on M(pro) targeting SARS-COV inhibitors RSC Med Chem (2021) 12, 1026-1036. PubMed Europe PubMed DOI PMC EPMC
Yang,K.S., Ma,X.R., Ma,Y., Alugubelli,Y.R., Scott,D.A., Vatansever,E.C., Drelich,A.K., Sankaran,B., Geng,Z.Z., Blankenship,L.R., Ward,H.E., Sheng,Y.J., Hsu,J.C., Kratch,K.C., Zhao,B., Hayatshahi,H.S., Liu,J., Li,P., Fierke,C.A., Tseng,C.K., Xu,S. and Liu,W.R. A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors* ChemMedChem (2021) 16, 942-948. PubMed Europe PubMed DOI I
Yuan,F., Wang,L., Fang,Y. and Wang,L. Global SNP analysis of 11,183 SARS-CoV-2 strains reveals high genetic diversity Transbound Emerg Dis (2021) 68, 3288-3304. PubMed Europe PubMed DOI
Zanetti-Polzi,L., Smith,M.D., Chipot,C., Gumbart,J.C., Lynch,D.L., Pavlova,A., Smith,J.C. and Daidone,I. Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design J Phys Chem Lett (2021) 12, 4195-4202. PubMed Europe PubMed DOI PMC EPMC
Zhang,S., Wang,J. and Cheng,G. Protease cleavage of RNF20 facilitates coronavirus replication via stabilization of SREBP1 Proc Natl Acad Sci U S A (2021) 118 PubMed Europe PubMed DOI K
Zhou,X., Zhong,F., Lin,C., Hu,X., Zhang,Y., Xiong,B., Yin,X., Fu,J., He,W., Duan,J., Fu,Y., Zhou,H., McCormick,P.J., Wang,Q., Li,J. and Zhang,J. Structure of SARS-CoV-2 main protease in the apo state Sci China Life Sci (2021) 64, 656-659. PubMed Europe PubMed DOI PMC EPMC

2020

3CL enzymatic activity (2020) PubMed Europe PubMed
Abdusalam,A.A.A. and Murugaiyah,V. Identification of Potential Inhibitors of 3CL Protease of SARS-CoV-2 From ZINC Database by Molecular Docking-Based Virtual Screening Front Mol Biosci (2020) 7, 603037-603037. PubMed Europe PubMed DOI PMC EPMC I
Abel,R., Paredes Ramos,M., Chen,Q., Perez-Sanchez,H., Coluzzi,F., Rocco,M., Marchetti,P., Mura,C., Simmaco,M., Bourne,P.E., Preissner,R. and Banerjee,P. Computational Prediction of Potential Inhibitors of the Main Protease of SARS-CoV-2 Front Chem (2020) 8, 590263-590263. PubMed Europe PubMed DOI PMC EPMC
Abhinand,C.S., Nair,A.S., Krishnamurthy,A., Oommen,O.V. and Sudhakaran,P.R. Potential protease inhibitors and their combinations to block SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-15. PubMed Europe PubMed DOI PMC EPMC I
Abian,O., Ortega-Alarcon,D., Jimenez-Alesanco,A., Ceballos-Laita,L., Vega,S., Reyburn,H.T., Rizzuti,B. and Velazquez-Campoy,A. Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening Int J Biol Macromol (2020) 164, 1693-1703. PubMed Europe PubMed DOI PMC EPMC I
Absalan,A., Doroud,D., Salehi-Vaziri,M., Kaghazian,H., Ahmadi,N., Zali,F., Pouriavali's,M.H. and Mousavi-Nasab,S.D. Computation screening and molecular docking of FDA approved viral protease inhibitors as a potential drug against COVID-19 Gastroenterol Hepatol Bed Bench (2020) 13, 355-360. PubMed Europe PubMed PMC EPMC I
Abu-Saleh,A.A.A., Awad,I.E., Yadav,A. and Poirier,R.A. Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations Phys Chem Chem Phys (2020) 22, 23099-23106. PubMed Europe PubMed DOI I
Achilonu,I., Iwuchukwu,E.A., Achilonu,O.J., Fernandes,M.A. and Sayed,Y. Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 alpha-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach J Mol Graph Model (2020) 101, 107730-107730. PubMed Europe PubMed DOI PMC EPMC I
Acosta-Elias,J. and Espinosa-Tanguma,R. The Folate Concentration and/or Folic Acid Metabolites in Plasma as Factor for COVID-19 Infection Front Pharmacol (2020) 11, 1062-1062. PubMed Europe PubMed DOI PMC EPMC
Ahamad,S., Kanipakam,H., Birla,S., Ali,M.S. and Gupta,D. Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 M(pro), using molecular docking and dynamics simulation studies Eur J Pharmacol (2020) , 173664-173664. PubMed Europe PubMed DOI PMC EPMC
Ahmed,S., Mahtarin,R., Ahmed,S.S., Akter,S., Islam,M.S., Mamun,A.A., Islam,R., Hossain,M.N., Ali,M.A., Sultana,M.U.C., Parves,M.R., Ullah,M.O. and Halim,M.A. Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI
Ahmed,S.A., Abdelrheem,D.A., El-Mageed,H.R.A., Mohamed,H.S., Rahman,A.A., Elsayed,K.N.M. and Ahmed,S.A. Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy Struct Chem (2020) , 1-22. PubMed Europe PubMed DOI PMC EPMC I
Ait-Ramdane-Terbouche,C., Abdeldjebar,H., Terbouche,A., Lakhdari,H., Bachari,K., Roisnel,T. and Hauchard,D. Crystal structure, chemical reactivity, kinetic and thermodynamic studies of new ligand derived from 4-hydroxycoumarin: Interaction with SARS-CoV-2 J Mol Struct (2020) 1222, 128918-128918. PubMed Europe PubMed DOI PMC EPMC
Akaji,K. and Konno,H. Design and Evaluation of Anti-SARS-Coronavirus Agents Based on Molecular Interactions with the Viral Protease Molecules (2020) 25 PubMed Europe PubMed DOI PMC EPMC V
Alajmi,M.F., Azhar,A., Owais,M., Rashid,S., Hasan,S., Hussain,A. and Rehman,M.T. Antiviral potential of some novel structural analogs of standard drugs repurposed for the treatment of COVID-19 J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI I
Alexpandi,R., De Mesquita,J.F., Pandian,S.K. and Ravi,A.V. Quinolines-Based SARS-CoV-2 3CLpro and RdRp Inhibitors and Spike-RBD-ACE2 Inhibitor for Drug-Repurposing Against COVID-19: An in silico Analysis Front Microbiol (2020) 11, 1796-1796. PubMed Europe PubMed DOI PMC EPMC I
Alnajjar,R., Mostafa,A., Kandeil,A. and Al-Karmalawy,A.A. Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease Heliyon (2020) 6, e05641-e05641. PubMed Europe PubMed DOI PMC EPMC I
Alsafi,M.A., Hughes,D.L. and Said,M.A. First COVID-19 molecular docking with a chalcone-based compound: synthesis, single-crystal structure and Hirshfeld surface analysis study Acta Crystallogr C Struct Chem (2020) 76, 1043-1050. PubMed Europe PubMed DOI I
Amin,S.A., Banerjee,S., Ghosh,K., Gayen,S. and Jha,T. Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors Bioorg Med Chem (2020) , 115860-115860. PubMed Europe PubMed DOI PMC EPMC V
Ancy,I., Sivanandam,M. and Kumaradhas,P. Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation study J Biomol Struct Dyn (2020) , 1-8. PubMed Europe PubMed DOI I
Andrianov,A.M., Kornoushenko,Y.V., Karpenko,A.D., Bosko,I.P. and Tuzikov,A.V. Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI
Aouidate,A., Ghaleb,A., Chtita,S., Aarjane,M., Ousaa,A., Maghat,H., Sbai,A., Choukrad,M., Bouachrine,M. and Lakhlifi,T. Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation J Biomol Struct Dyn (2020) , 1-14. PubMed Europe PubMed DOI PMC EPMC
Augustin,T.L., Hajbabaie,R., Harper,M.T. and Rahman,T. Novel Small-Molecule Scaffolds as Candidates against the SARS Coronavirus 2 Main Protease: A Fragment-Guided in Silico Approach Molecules (2020) 25 PubMed Europe PubMed DOI PMC EPMC
Badavath,V.N., Kumar,A., Samanta,P.K., Maji,S., Das,A., Blum,G., Jha,A. and Sen,A. Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m(pro)): a molecular docking, molecular dynamics and structure-activity relationship studies J Biomol Struct Dyn (2020) , 1-19. PubMed Europe PubMed DOI PMC EPMC I
Bahadur Gurung,A., Ajmal Ali,M., Lee,J., Abul Farah,M. and Mashay Al-Anazi,K. Structure-based virtual screening of phytochemicals and repurposing of FDA approved antiviral drugs unravels lead molecules as potential inhibitors of coronavirus 3C-like protease enzyme J King Saud Univ Sci (2020) 32, 2845-2853. PubMed Europe PubMed DOI PMC EPMC
Baildya,N., Ghosh,N.N. and Chattopadhyay,A.P. Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies J Mol Struct (2020) 1219, 128595-128595. PubMed Europe PubMed DOI PMC EPMC
Banerjee,R., Perera,L. and Tillekeratne,L.M.V. Potential SARS-CoV-2 main protease inhibitors Drug Discov Today (2020) PubMed Europe PubMed DOI PMC EPMC V
Banerjee,S. An insight into the interaction between alpha-ketoamide- based inhibitor and coronavirus main protease: A detailed in silico study Biophys Chem (2020) 269, 106510-106510. PubMed Europe PubMed DOI PMC EPMC I
Bano,S., Hameed,A., Al-Rashida,M., Iftikhar,S. and Iqbal,J. Recent Advances towards Drug Design Targeting the Protease of 2019 novel coronavirus (2019-nCoV) Curr Med Chem (2020) PubMed Europe PubMed DOI V
Barros,R.O., Junior,F.L.C.C., Pereira,W.S., Oliveira,N.M.N. and Ramos,R.M. Interaction of Drug Candidates with Various SARS-CoV-2 Receptors: An in Silico Study to Combat COVID-19 J Proteome Res (2020) PubMed Europe PubMed DOI I
Batool,F., Mughal,E.U., Zia,K., Sadiq,A., Naeem,N., Javid,A., Ul-Haq,Z. and Saeed,M. Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI
Belhassan,A., Chtita,S., Zaki,H., Lakhlifi,T. and Bouachrine,M. Molecular docking analysis of N-substituted Oseltamivir derivatives with the SARS-CoV-2 main protease Bioinformation (2020) 16, 404-410. PubMed Europe PubMed DOI PMC EPMC
Bellavite,P. and Donzelli,A. Hesperidin and SARS-CoV-2: New Light on the Healthy Function of Citrus Fruits Antioxidants (Basel) (2020) 9 PubMed Europe PubMed DOI PMC EPMC V
Bello,M., Martinez-Munoz,A. and Balbuena-Rebolledo,I. Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA J Mol Model (2020) 26, 340-340. PubMed Europe PubMed DOI PMC EPMC I
Bharadwaj,S., Lee,K.E., Dwivedi,V.D. and Kang,S.G. Computational insights into tetracyclines as inhibitors against SARS-CoV-2 M(pro) via combinatorial molecular simulation calculations Life Sci (2020) 257, 118080-118080. PubMed Europe PubMed DOI PMC EPMC I
Bharadwaj,S., Azhar,E.I., Kamal,M.A., Bajrai,L.H., Dubey,A., Jha,K., Yadava,U., Kang,S.G. and Dwivedi,V.D. SARS-CoV-2 M(pro) inhibitors: identification of anti-SARS-CoV-2 M(pro) compounds from FDA approved drugs J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI PMC EPMC I
Bhardwaj,V.K., Singh,R., Sharma,J., Rajendran,V., Purohit,R. and Kumar,S. Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors J Biomol Struct Dyn (2020) , 1-10. PubMed Europe PubMed DOI I
Bolcato,G., Bissaro,M., Pavan,M., Sturlese,M. and Moro,S. Targeting the coronavirus SARS-CoV-2: computational insights into the mechanism of action of the protease inhibitors lopinavir, ritonavir and nelfinavir Sci Rep (2020) 10, 20927-20927. PubMed Europe PubMed DOI PMC EPMC I
Boras,B., Jones,R.M., Anson,B.J., Arenson,D., Aschenbrenner,L., Bakowski,M.A., Beutler,N., Binder,J., Chen,E., Eng,H., Hammond,J., Hoffman,R., Kadar,E.P., Kania,R., Kimoto,E., Kirkpatrick,M.G., Lanyon,L., Lendy,E.K., Lillis,J.R., Luthra,S.A., Ma,C., Noell,S., Obach,R.S., O'Brien,M.N., O'Connor,R., Ogilvie,K., Owen,D., Pettersson,M., Reese,M.R., Rogers,T., Rossulek,M.I., Sathish,J.G., Steppan,C., Ticehurst,M., Updyke,L.W., Zhu,Y., Wang,J., Chatterjee,A.K., Mesecar,A.D., Anderson,A.S. and Allerton,C. Discovery of a Novel Inhibitor of Coronavirus 3CL Protease as a Clinical Candidate for the Potential Treatment of COVID-19 bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC I
Borquaye,L.S., Gasu,E.N., Ampomah,G.B., Kyei,L.K., Amarh,M.A., Mensah,C.N., Nartey,D., Commodore,M., Adomako,A.K., Acheampong,P., Mensah,J.O., Mormor,D.B. and Aboagye,C.I. Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study Biomed Res Int (2020) 2020, 5324560-5324560. PubMed Europe PubMed DOI PMC EPMC
Braz,H.L.B., Silveira,J.A.M., Marinho,A.D., de Moraes,M.E.A., Moraes Filho,M.O., Monteiro,H.S.A. and Jorge,R.J.B. In silico study of azithromycin, chloroquine and hydroxychloroquine and their potential mechanisms of action against SARS-CoV-2 infection Int J Antimicrob Agents (2020) , 106119-106119. PubMed Europe PubMed DOI PMC EPMC
Brown,A.S., Ackerley,D.F. and Calcott,M.J. High-Throughput Screening for Inhibitors of the SARS-CoV-2 Protease Using a FRET-Biosensor Molecules (2020) 25 PubMed Europe PubMed DOI PMC EPMC
Bzowka,M., Mitusinska,K., Raczynska,A., Samol,A., Tuszynski,J.A. and Gora,A. Structural and evolutionary analysis indicate that the SARS-CoV-2 Mpro is a challenging target for small-molecule inhibitor design Int J Mol Sci (2020) 21 PubMed Europe PubMed DOI I
C,S., S,D.K., Ragunathan,V., Tiwari,P., A,S. and P,B.D. Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease J Biomol Struct Dyn (2020) , 1-27. PubMed Europe PubMed DOI
Campos,D.M.O., Oliveira,C.B.S., Andrade,J.M.A. and Oliveira,J.I.N. Fighting COVID-19 Braz J Biol (2020) PubMed Europe PubMed DOI I
Cannalire,R., Cerchia,C., Beccari,A.R., Di Leva,F.S. and Summa,V. Targeting SARS-CoV-2 Proteases and Polymerase for COVID-19 Treatment: State of the Art and Future Opportunities J Med Chem (2020) PubMed Europe PubMed DOI
Capasso,C., Nocentini,A. and Supuran,C.T. Protease inhibitors targeting the main protease and papain-like protease of coronaviruses Expert Opin Ther Pat (2020) , 1-16. PubMed Europe PubMed DOI V
Carli,M., Sormani,G., Rodriguez,A. and Laio,A. Candidate Binding Sites for Allosteric Inhibition of the SARS-CoV-2 Main Protease from the Analysis of Large-Scale Molecular Dynamics Simulations J Phys Chem Lett (2020) , 65-72. PubMed Europe PubMed DOI PMC EPMC
Caruso,F., Singh,M., Belli,S., Berinato,M. and Rossi,M. Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of Tripterygium wilfordii, Inhibits Main Protease 3CL(pro) of COVID-19 and Acts as Superoxide Radical Scavenger Int J Mol Sci (2020) 21 PubMed Europe PubMed DOI PMC EPMC I
Cavasotto,C. and Di Filippo,J. In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking Mol Inform (2020) PubMed Europe PubMed DOI
Chakraborti,S., Bheemireddy,S. and Srinivasan,N. Repurposing drugs against the main protease of SARS-CoV-2: mechanism-based insights supported by available laboratory and clinical data Mol Omics (2020) PubMed Europe PubMed DOI
Chatterjee,S., Maity,A., Chowdhury,S., Islam,M.A., Muttinini,R.K. and Sen,D. In silico analysis and identification of promising hits against 2019 novel coronavirus 3C-like main protease enzyme J Biomol Struct Dyn (2020) , 1-14. PubMed Europe PubMed DOI T
Chellapandi,P. and Saranya,S. Genomics insights of SARS-CoV-2 (COVID-19) into target-based drug discovery Med Chem Res (2020) , 1-15. PubMed Europe PubMed DOI PMC EPMC V
Chen,Y.W., Yiu,C.B. and Wong,K.Y. Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like protease (3CL (pro)) structure: virtual screening reveals velpatasvir, ledipasvir, and other drug repurposing candidates F1000Res (2020) 9, 129-129. PubMed Europe PubMed DOI PMC EPMC S I
Cherrak,S.A., Merzouk,H. and Mokhtari-Soulimane,N. Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies PLoS ONE (2020) 15, e0240653-e0240653. PubMed Europe PubMed DOI PMC EPMC
Chitranshi,N., Gupta,V.K., Rajput,R., Godinez,A., Pushpitha,K., Shen,T., Mirzaei,M., You,Y., Basavarajappa,D., Gupta,V. and Graham,S.L. Evolving geographic diversity in SARS-CoV2 and in silico analysis of replicating enzyme 3CL(pro) targeting repurposed drug candidates J Transl Med (2020) 18, 278-278. PubMed Europe PubMed DOI PMC EPMC
Choudhary,M.I., Shaikh,M., Tul-Wahab,A. and Ur-Rahman,A. In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation PLoS ONE (2020) 15, e0235030-e0235030. PubMed Europe PubMed DOI PMC EPMC
Chowdhury,K.H., Chowdhury,M.R., Mahmud,S., Tareq,A.M., Hanif,N.B., Banu,N., Reza,A.S.M.A., Emran,T.B. and Simal-Gandara,J. Drug Repurposing Approach against Novel Coronavirus Disease (COVID-19) through Virtual Screening Targeting SARS-CoV-2 Main Protease Biology (Basel) (2020) 10 PubMed Europe PubMed DOI PMC EPMC
Chowdhury,P. In silico investigation of phytoconstituents from Indian medicinal herb 'Tinospora cordifolia (giloy)' against SARS-CoV-2 (COVID-19) by molecular dynamics approach J Biomol Struct Dyn (2020) , 1-18. PubMed Europe PubMed DOI
Chowdhury,T., Roymahapatra,G. and Mandal,S.M. In Silico Identification of a Potent Arsenic Based Approved Drug Darinaparsin against SARS-CoV-2: Inhibitor of RNA Dependent RNA polymerase (RdRp) and Essential Proteases Infect Disord Drug Targets (2020) PubMed Europe PubMed DOI
Chunduru,K., Sankhe,R., Begum,F., Sodum,N., Kumar,N., Kishore,A., Shenoy,R.R., Rao,C.M. and Saravu,K. In silico study to evaluate the antiviral activity of novel structures against 3C-like protease of Novel Coronavirus (COVID-19) and SARS-CoV Med Chem (2020) PubMed Europe PubMed DOI
Cross,T.J., Takahashi,G.R., Diessner,E.M., Crosby,M.G., Farahmand,V., Zhuang,S., Butts,C.T. and Martin,R.W. Sequence Characterization and Molecular Modeling of Clinically Relevant Variants of the SARS-CoV-2 Main Protease Biochemistry (2020) 59, 3741-3756. PubMed Europe PubMed DOI PMC EPMC
Cui,W., Yang,K. and Yang,H. Recent Progress in the Drug Development Targeting SARS-CoV-2 Main Protease as Treatment for COVID-19 Front Mol Biosci (2020) 7, 616341-616341. PubMed Europe PubMed DOI PMC EPMC V
da Silva,F.M.A., da Silva,K.P.A., de Oliveira,L.P.M., Costa,E.V., Koolen,H.H., Pinheiro,M.L.B., de Souza,A.Q.L. and de Souza,A.D.L. Flavonoid glycosides and their putative human metabolites as potential inhibitors of the SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp) Mem Inst Oswaldo Cruz (2020) 115, e200207-e200207. PubMed Europe PubMed DOI PMC EPMC
Dahab,M.A., Hegazy,M.M. and Abbass,H.S. Hordatines as a Potential Inhibitor of COVID-19 Main Protease and RNA Polymerase: An In-Silico Approach Nat Prod Bioprospect (2020) PubMed Europe PubMed DOI PMC EPMC
Dai,W., Zhang,B., Su,H., Li,J., Zhao,Y., Xie,X., Jin,Z., Liu,F., Li,C., Li,Y., Bai,F., Wang,H., Cheng,X., Cen,X., Hu,S., Yang,X., Wang,J., Liu,X., Xiao,G., Jiang,H., Rao,Z., Zhang,L.K., Xu,Y., Yang,H. and Liu,H. Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease Science (2020) PubMed Europe PubMed DOI PMC EPMC I
Das,P., Majumder,R., Mandal,M. and Basak,P. In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M(pro)) from flavonoid based phytochemical constituents of Calendula officinalis J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI
de Vries,M., Mohamed,A.S., Prescott,R.A., Valero-Jimenez,A.M., Desvignes,L., O'Connor,R., Steppan,C., Anderson,A.S., Binder,J. and Dittmann,M. Comparative study of a 3CL (pro) inhibitor and remdesivir against both major SARS-CoV-2 clades in human airway models bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC I
Deeks,H.M., Walters,R.K., Barnoud,J., Glowacki,D.R. and Mulholland,A.J. Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease J Chem Inf Model (2020) PubMed Europe PubMed DOI PMC EPMC
Dominguez-Villa,F.X., Duran-Iturbide,N.A. and Avila-Zarraga,J.G. Synthesis, molecular docking, and in silico ADME/Tox profiling studies of new 1-aryl-5-(3-azidopropyl)indol-4-ones: Potential inhibitors of SARS CoV-2 main protease Bioorg Chem (2020) , 104497-104497. PubMed Europe PubMed DOI PMC EPMC
Dong,S., Sun,J., Mao,Z., Wang,L., Lu,Y.L. and Li,J. A guideline for homology modeling of the proteins from newly discovered betacoronavirus, 2019 novel coronavirus (2019-nCoV) J Med Virol (2020) PubMed Europe PubMed DOI
Douangamath,A., Fearon,D., Gehrtz,P., Krojer,T., Lukacik,P., Owen,C.D., Resnick,E., Strain-Damerell,C., Aimon,A., Abranyi-Balogh,P., Brandao-Neto,J., Carbery,A., Davison,G., Dias,A., Downes,T.D., Dunnett,L., Fairhead,M., Firth,J.D., Jones,S.P., Keeley,A., Keseru,G.M., Klein,H.F., Martin,M.P., Noble,M.E.M., O'Brien,P., Powell,A., Reddi,R.N., Skyner,R., Snee,M., Waring,M.J., Wild,C., London,N., von Delft,F. and Walsh,M.A. Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease Nat Commun (2020) 11, 5047-5047. PubMed Europe PubMed DOI PMC EPMC
Drayman,N., Jones,K.A., Azizi,S.A., Froggatt,H.M., Tan,K., Maltseva,N.I., Chen,S., Nicolaescu,V., Dvorkin,S., Furlong,K., Kathayat,R.S., Firpo,M.R., Mastrodomenico,V., Bruce,E.A., Schmidt,M.M., Jedrzejczak,R., Munoz-Alia,M.A., Schuster,B., Nair,V., Botten,J.W., Brooke,C.B., Baker,S.C., Mounce,B.C., Heaton,N.S., Dickinson,B.C., Jaochimiak,A., Randall,G. and Tay,S. Drug repurposing screen identifies masitinib as a 3CLpro inhibitor that blocks replication of SARS-CoV-2 in vitro bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC
Dubey,R. and Dubey,K. Molecular Docking Studies of Bioactive Nicotiflorin against 6W63 Novel Coronavirus 2019 (COVID-19) Comb Chem High Throughput Screen (2020) PubMed Europe PubMed DOI
Durojaiye,A.B., Clarke,J.D., Stamatiades,G.A. and Wang,C. Repurposing cefuroxime for treatment of COVID-19: a scoping review of in silico studies J Biomol Struct Dyn (2020) , 1-8. PubMed Europe PubMed DOI PMC EPMC
Elmezayen,A.D., Al-Obaidi,A., Sahin,A.T. and Yelekci,K. Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI PMC EPMC
Elzupir,A.O. Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-8. PubMed Europe PubMed DOI I
Elzupir,A.O. Inhibition of SARS-CoV-2 main protease 3CL(pro) by means of alpha-ketoamide and pyridone-containing pharmaceuticals using in silico molecular docking J Mol Struct (2020) 1222, 128878-128878. PubMed Europe PubMed DOI PMC EPMC I
Enmozhi,S.K., Raja,K., Sebastine,I. and Joseph,J. Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach J Biomol Struct Dyn (2020) , 1-7. PubMed Europe PubMed DOI I
Fadaka,A.O., Aruleba,R.T., Sibuyi,N.R.S., Klein,A., Madiehe,A.M. and Meyer,M. Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI PMC EPMC I
Fakhar,Z., Faramarzi,B., Pacifico,S. and Faramarzi,S. Anthocyanin derivatives as potent inhibitors of SARS-CoV-2 main protease: An in-silico perspective of therapeutic targets against COVID-19 pandemic J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI T
Feitosa,E.L., Junior,F.T.D.S., Nery Neto,J.A.O., Matos,L.F.L., Moura,M.H.S., Rosales,T.O. and De Freitas,G.B.L. COVID-19: Rational discovery of the therapeutic potential of Melatonin as a SARS-CoV-2 main Protease Inhibitor Int J Med Sci (2020) 17, 2133-2146. PubMed Europe PubMed DOI PMC EPMC I
Ferraz,W.R., Gomes,R.A., Novaes,S. and Goulart Trossini,G.H. Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study Future Med Chem (2020) PubMed Europe PubMed DOI PMC EPMC
Ferreira,J.C. and Rabeh,W.M. Biochemical and biophysical characterization of the main protease, 3-chymotrypsin-like protease (3CLpro) from the novel coronavirus SARS-CoV 2 Sci Rep (2020) 10, 22200-22200. PubMed Europe PubMed DOI PMC EPMC
Fintelman-Rodrigues,N., Sacramento,C.Q., Ribeiro Lima,C., Souza da Silva,F., Ferreira,A.C., Mattos,M., de Freitas,C.S., Cardoso Soares,V., da Silva Gomes Dias,S., Temerozo,J.R., Miranda,M.D., Matos,A.R., Bozza,F.A., Carels,N., Alves,C.R., Siqueira,M.M., Bozza,P.T. and Souza,T.M.L. Atazanavir, alone or in combination with ritonavir, inhibits SARS-CoV-2 replication and pro-inflammatory cytokine production Antimicrob Agents Chemother (2020) PubMed Europe PubMed DOI I
Fiorucci,D., Milletti,E., Orofino,F., Brizzi,A., Mugnaini,C. and Corelli,F. Computational drug repurposing for the identification of SARS-CoV-2 main protease inhibitors J Biomol Struct Dyn (2020) , 1-7. PubMed Europe PubMed DOI I
Forrestall,K.L., Burley,D.E., Cash,M.K., Pottie,I.R. and Darvesh,S. 2-Pyridone natural products as inhibitors of SARS-CoV-2 main protease Chem Biol Interact (2020) , 109348-109348. PubMed Europe PubMed DOI PMC EPMC
Froggatt,H.M., Heaton,B.E. and Heaton,N.S. Development of a fluorescence based, high-throughput SARS-CoV-2 3CL(pro) reporter assay J Virol (2020) PubMed Europe PubMed DOI
Fu,L., Ye,F., Feng,Y., Yu,F., Wang,Q., Wu,Y., Zhao,C., Sun,H., Huang,B., Niu,P., Song,H., Shi,Y., Li,X., Tan,W., Qi,J. and Gao,G.F. Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease Nat Commun (2020) 11, 4417-4417. PubMed Europe PubMed DOI PMC EPMC I
Gahlawat,A., Kumar,N., Kumar,R., Sandhu,H., Singh,I.P., Singh,S., Sjostedt,A. and Garg,P. Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease J Chem Inf Model (2020) PubMed Europe PubMed DOI PMC EPMC T
Gao,J., Zhang,L., Liu,X., Li,F., Ma,R., Zhu,Z., Zhang,J., Wu,J., Shi,Y., Pan,Y., Ge,Y. and Ruan,K. Repurposing Low-Molecular-Weight Drugs against the Main Protease of Severe Acute Respiratory Syndrome Coronavirus 2 J Phys Chem Lett (2020) 11, 7267-7272. PubMed Europe PubMed DOI PMC EPMC
Gao,K., Nguyen,D.D., Chen,J., Wang,R. and Wei,G.W. Repositioning of 8565 Existing Drugs for COVID-19 J Phys Chem Lett (2020) 11, 5373-5382. PubMed Europe PubMed DOI PMC EPMC
Gao,L.Q., Xu,J. and Chen,S.D. In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking Chin J Integr Med (2020) 26, 527-532. PubMed Europe PubMed DOI PMC EPMC
Garza-Lopez,R.A., Kozak,J.J. and Gray,H.B. Copper(II) Inhibition of the SARS-CoV-2 Main Protease ChemRxiv (2020) PubMed Europe PubMed DOI PMC EPMC
Gaudencio,S.P. and Pereira,F. A Computer-Aided Drug Design Approach to Predict Marine Drug-Like Leads for SARS-CoV-2 Main Protease Inhibition Mar Drugs (2020) 18 PubMed Europe PubMed DOI PMC EPMC
Gentile,D., Patamia,V., Scala,A., Sciortino,M.T., Piperno,A. and Rescifina,A. Putative inhibitors of SARS-CoV-2 main protease from a library of marine natural products: a virtual screening and molecular modeling study Mar Drugs (2020) 18 PubMed Europe PubMed DOI I
Ghahremanpour,M.M., Tirado-Rives,J., Deshmukh,M., Ippolito,J.A., Zhang,C.H., de Vaca,I.C., Liosi,M.E., Anderson,K.S. and Jorgensen,W.L. Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2 bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC I
Ghahremanpour,M.M., Tirado-Rives,J., Deshmukh,M., Ippolito,J.A., Zhang,C.H., Cabeza de Vaca,I., Liosi,M.E., Anderson,K.S. and Jorgensen,W.L. Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2 ACS Med Chem Lett (2020) 11, 2526-2533. PubMed Europe PubMed DOI PMC EPMC I
Ghanbari,R., Teimoori,A., Sadeghi,A., Mohamadkhani,A., Rezasoltani,S., Asadi,E., Jouyban,A. and Sumner,S.C. Existing antiviral options against SARS-CoV-2 replication in COVID-19 patients Future Microbiol (2020) 15, 1747-1758. PubMed Europe PubMed DOI PMC EPMC V
Ghosh,R., Chakraborty,A., Biswas,A. and Chowdhuri,S. Computer aided identification of potential SARS CoV-2 main protease inhibitors from diterpenoids and biflavonoids of Torreya nucifera leaves J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI PMC EPMC I
Ghosh,R., Chakraborty,A., Biswas,A. and Chowdhuri,S. Potential therapeutic use of corticosteroids as SARS CoV-2 main protease inhibitors: a computational study J Biomol Struct Dyn (2020) , 1-14. PubMed Europe PubMed DOI
Ghosh,R., Chakraborty,A., Biswas,A. and Chowdhuri,S. Identification of polyphenols from Broussonetia papyrifera as SARS CoV-2 main protease inhibitors using in silico docking and molecular dynamics simulation approaches J Biomol Struct Dyn (2020) , 1-14. PubMed Europe PubMed DOI I
Ghosh,R., Chakraborty,A., Biswas,A. and Chowdhuri,S. Depicting the inhibitory potential of polyphenols from Isatis indigotica root against the main protease of SARS CoV-2 using computational approaches J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI PMC EPMC I
Gil-Moles,M., Basu,U., Bussing,R., Hoffmeister,H., Turck,S., Varchmin,A. and Ott,I. Gold Metallodrugs to Target Coronavirus Proteins: Inhibitory Effects on the Spike-ACE2 Interaction and on PLpro Protease Activity by Auranofin and Gold Organometallics Chemistry (2020) PubMed Europe PubMed DOI I
Gioia,M., Ciaccio,C., Calligari,P., De Simone,G., Sbardella,D., Tundo,G., Fasciglione,G.F., di Masi,A., Di Pierro,D., Bocedi,A., Ascenzi,P. and Coletta,M. Role of proteolytic enzymes in the COVID-19 infection and promising therapeutic approaches Biochem Pharmacol (2020) 182, 114225-114225. PubMed Europe PubMed DOI PMC EPMC V
Gogoi,N., Chowdhury,P., Goswami,A.K., Das,A., Chetia,D. and Gogoi,B. Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease Mol Divers (2020) PubMed Europe PubMed DOI PMC EPMC
Goris,T., Perez-Valero,A., Martinez,I., Yi,D., Fernandez-Calleja,L., San Leon,D., Bornscheuer,U.T., Magadan-Corp, Lombo,F. and Nogales,J. Repositioning microbial biotechnology against COVID-19: the case of microbial production of flavonoids Microb Biotechnol (2020) PubMed Europe PubMed DOI V
Goyal,B. and Goyal,D. Targeting the dimerization of the main protease of coronaviruses: a potential broad-spectrum therapeutic strategy ACS Comb Sci (2020) 22, 297-305. PubMed Europe PubMed DOI I
Griffin,J.W.D. SARS-CoV and SARS-CoV-2 main protease residue interaction networks change when bound to inhibitor N3 J Struct Biol (2020) 211, 107575-107575. PubMed Europe PubMed DOI PMC EPMC I
Grottesi,A., Besker,N., Emerson,A., Manelfi,C., Beccari,A.R., Frigerio,F., Lindahl,E., Cerchia,C. and Talarico,C. Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations Int J Mol Sci (2020) 21 PubMed Europe PubMed DOI
Gul,S., Ozcan,O., Asar,S., Okyar,A., Baris,I. and Kavakli,I.H. In silico identification of widely used and well-tolerated drugs as potential SARS-CoV-2 3C-like protease and viral RNA-dependent RNA polymerase inhibitors for direct use in clinical trials J Biomol Struct Dyn (2020) , 1-20. PubMed Europe PubMed DOI
Gupta,A. and Zhou,H.X. Profiling SARS-CoV-2 Main Protease (M(PRO)) Binding to Repurposed Drugs Using Molecular Dynamics Simulations in Classical and Neural Network-Trained Force Fields ACS Comb Sci (2020) PubMed Europe PubMed DOI PMC EPMC I
Gupta,A., Rani,C., Pant,P., Vijayan,V., Vikram,N., Kaur,P., Singh,T.P., Sharma,S. and Sharma,P. Structure-Based Virtual Screening and Biochemical Validation to Discover a Potential Inhibitor of the SARS-CoV-2 Main Protease ACS Omega (2020) 5, 33151-33161. PubMed Europe PubMed DOI PMC EPMC
Gurard-Levin,Z.A., Liu,C., Jekle,A., Jaisinghani,R., Ren,S., VanDyck,K., Jochmans,D., Leyssen,P., Neyts,J., Blatt,L.M., Beigelman,L., Symons,J.A., Raboisson,P., Scholle,M.D. and Deval,J. Evaluation of SARS-CoV-2 3C-like protease inhibitors using self-assembled monolayer desorption ionization mass spectrometry Antiviral Res (2020) 182, 104924-104924. PubMed Europe PubMed DOI I
Gurung,A.B., Ali,M.A., Lee,J., Abul Farah,M. and Al-Anazi,K.M. In silico screening of FDA approved drugs reveals ergotamine and dihydroergotamine as potential coronavirus main protease enzyme inhibitors Saudi J Biol Sci (2020) 27, 2674-2682. PubMed Europe PubMed DOI PMC EPMC I
Gyebi,G.A., Ogunro,O.B., Adegunloye,A.P., Ogunyemi,O.M. and Afolabi,S.O. Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CL(pro)): an in silico screening of alkaloids and terpenoids from African medicinal plants J Biomol Struct Dyn (2020) , 1-19. PubMed Europe PubMed DOI I
Hage-Melim,L.I.D.S., Federico,L.B., de Oliveira,N.K.S., Francisco,V.C.C., Correia,L.C., de Lima,H.B., Gomes,S.Q., Barcelos,M.P., Francischini,I.A.G. and da Silva,C.H.T.P. Virtual screening, ADME/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19 Life Sci (2020) 256, 117963-117963. PubMed Europe PubMed DOI PMC EPMC
Hakmi,M., Bouricha,E.M., Kandoussi,I., Harti,J.E. and Ibrahimi,A. Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis Bioinformation (2020) 16, 301-306. PubMed Europe PubMed DOI PMC EPMC I
Hassan,H.A., Abdelmohsen,U.R., Aly,O.M., Desoukey,S.Y., Mohamed,K.M. and Kamel,M.S. Potential of Ficus microcarpa metabolites against SARS-CoV-2 main protease supported by docking studies Nat Prod Res (2020) , 1-5. PubMed Europe PubMed DOI I
Hatada,R., Okuwaki,K., Mochizuki,Y., Handa,Y., Fukuzawa,K., Komeiji,Y., Okiyama,Y. and Tanaka,S. Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID: 6LU7) J Chem Inf Model (2020) PubMed Europe PubMed DOI PMC EPMC I
Havranek,B. and Islam,S.M. An in silico approach for identification of novel inhibitors as potential therapeutics targeting COVID-19 main protease J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI PMC EPMC
He,J., Hu,L., Huang,X., Wang,C., Zhang,Z., Wang,Y., Zhang,D. and Ye,W. Potential of coronavirus 3C-like protease inhibitors for the development of new anti-SARS-CoV-2 drugs: Insights from structures of protease and inhibitors Int J Antimicrob Agents (2020) , 106055-106055. PubMed Europe PubMed DOI PMC EPMC
Hoffman,R.L., Kania,R.S., Brothers,M.A., Davies,J.F., Ferre,R.A., Gajiwala,K.S., He,M., Hogan,R.J., Kozminski,K., Li,L.Y., Lockner,J.W., Lou,J., Marra,M.T., Mitchell,L.J., Jr., Murray,B.W., Nieman,J.A., Noell,S., Planken,S.P., Rowe,T., Ryan,K., Smith,G.J., III, Solowiej,J.E., Steppan,C.M. and Taggart,B. Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19 J Med Chem (2020) PubMed Europe PubMed DOI PMC EPMC I
Hosseini,F.S. and Amanlou,M. Anti-HCV and anti-malaria agent, potential candidates to repurpose for coronavirus infection: Virtual screening, molecular docking, and molecular dynamics simulation study Life Sci (2020) 258, 118205-118205. PubMed Europe PubMed DOI PMC EPMC I
Hu,Y., Ma,C., Szeto,T., Hurst,B., Tarbet,B. and Wang,J. Boceprevir, calpain inhibitors II and XII, and GC-376 have broad-spectrum antiviral activity against coronaviruses in cell culture bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC I
Hung,H.C., Ke,Y.Y., Huang,S.Y., Huang,P.N., Kung,Y.A., Chang,T.Y., Yen,K.J., Peng,T.T., Chang,S.E., Huang,C.T., Tsai,Y.R., Wu,S.H., Lee,S.J., Lin,J.H., Liu,B.S., Sung,W.C., Shih,S.R., Chen,C.T. and Hsu,J.T. Discovery of M Protease inhibitors encoded by SARS-CoV-2 Antimicrob Agents Chemother (2020) PubMed Europe PubMed DOI I
Hussien,M.A. and Abdelaziz,A.E.M. Molecular docking suggests repurposing of brincidofovir as a potential drug targeting SARS-CoV-2 ACE2 receptor and main protease Netw Model Anal Health Inform Bioinform (2020) 9, 56-56. PubMed Europe PubMed DOI PMC EPMC
Huynh,T., Wang,H. and Luan,B. Structure-based lead optimization of herbal medicine rutin for inhibiting SARS-CoV-2's main protease Phys Chem Chem Phys (2020) 22, 25335-25343. PubMed Europe PubMed DOI
Ibrahim,M.A.A., Abdelrahman,A.H.M., Hussien,T.A., Badr,E.A.A., Mohamed,T.A., El-Seedi,H.R., Pare,P.W., Efferth,T. and Hegazy,M.F. In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors Comput Biol Med (2020) 126, 104046-104046. PubMed Europe PubMed DOI PMC EPMC I
Ibrahim,M.A.A., Abdeljawaad,K.A.A., Abdelrahman,A.H.M. and Hegazy,M.F. Natural-like products as potential SARS-CoV-2 M(pro) inhibitors: in-silico drug discovery J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI
Ibrahim,M.A.A., Abdelrahman,A.H.M. and Hegazy,M.F. In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI
Iftikhar,H., Ali,H.N., Farooq,S., Naveed,H. and Shahzad-Ul-Hussan,S. Identification of potential inhibitors of three key enzymes of SARS-CoV2 using computational approach Comput Biol Med (2020) 122, 103848-103848. PubMed Europe PubMed DOI PMC EPMC
Indu,P., Rameshkumar,M.R., Arunagirinathan,N., Al-Dhabi,N.A., Valan Arasu,M. and Ignacimuthu,S. Raltegravir, Indinavir, Tipranavir, Dolutegravir, and Etravirine against main protease and RNA-dependent RNA polymerase of SARS-CoV-2: A molecular docking and drug repurposing approach J Infect Public Health (2020) PubMed Europe PubMed DOI PMC EPMC I
Ionescu,M.I. An Overview of the Crystallized Structures of the SARS-CoV-2 Protein J (2020) PubMed Europe PubMed DOI PMC EPMC
Islam,R., Parves,R., Paul,A.S., Uddin,N., Rahman,M.S., Mamun,A.A., Hossain,M.N., Ali,M.A. and Halim,M.A. A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-20. PubMed Europe PubMed DOI I
Ivanov,J., Polshakov,D., Kato-Weinstein,J., Zhou,Q., Li,Y., Granet,R., Garner,L., Deng,Y., Liu,C., Albaiu,D., Wilson,J. and Aultman,C. Quantitative Structure-Activity Relationship Machine Learning Models and their Applications for Identifying Viral 3CLpro- and RdRp-Targeting Compounds as Potential Therapeutics for COVID-19 and Related Viral Infections ACS Omega (2020) 5, 27344-27358. PubMed Europe PubMed DOI PMC EPMC
J,A., Francis,D., C S,S., K G,A., C,S. and Variyar,E.J. Repurposing simeprevir, calpain inhibitor IV and a cathepsin F inhibitor against SARS-CoV-2 and insights into their interactions with M(pro) J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI I
Jain,R. and Mujwar,S. Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19 Struct Chem (2020) , 1-13. PubMed Europe PubMed DOI PMC EPMC
Jairajpuri,M.A. and Ansari,S. Using serpins cysteine protease cross-specificity to possibly trap SARS-CoV-2 Mpro with reactive center loop chimera Clin Sci (Lond) (2020) 134, 2235-2241. PubMed Europe PubMed DOI PMC EPMC
Jang,M., Park,Y.I., Cha,Y.E., Park,R., Namkoong,S., Lee,J.I. and Park,J. Tea Polyphenols EGCG and Theaflavin Inhibit the Activity of SARS-CoV-2 3CL-Protease In Vitro Evid Based Complement Alternat Med (2020) 2020, 5630838-5630838. PubMed Europe PubMed DOI PMC EPMC
Jenepha Mary,S.J., Pradhan,S. and James,C. Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide (Dimer) - quantum chemical approach Spectrochim Acta A Mol Biomol Spectrosc (2020) 251, 119388-119388. PubMed Europe PubMed DOI PMC EPMC I
Jimenez-Alberto,A., Ribas-Aparicio,R.M., Aparicio-Ozores,G. and Castelan-Vega,J.A. Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors Comput Biol Chem (2020) 88, 107325-107325. PubMed Europe PubMed DOI PMC EPMC
Jin,Z., Du,X., Xu,Y., Deng,Y., Liu,M., Zhao,Y., Zhang,B., Li,X., Zhang,L., Peng,C., Duan,Y., Yu,J., Wang,L., Yang,K., Liu,F., Jiang,R., Yang,X., You,T., Liu,X., Yang,X., Bai,F., Liu,H., Liu,X., Guddat,L.W., Xu,W., Xiao,G., Qin,C., Shi,Z., Jiang,H., Rao,Z. and Yang,H. Structure of M(pro) from COVID-19 virus and discovery of its inhibitors Nature (2020) PubMed Europe PubMed DOI S I
Jin,Z., Zhao,Y., Sun,Y., Zhang,B., Wang,H., Wu,Y., Zhu,Y., Zhu,C., Hu,T., Du,X., Duan,Y., Yu,J., Yang,X., Yang,X., Yang,K., Liu,X., Guddat,L.W., Xiao,G., Zhang,L., Yang,H. and Rao,Z. Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur Nat Struct Mol Biol (2020) PubMed Europe PubMed DOI S I
Jin,Z., Wang,H., Duan,Y. and Yang,H. The main protease and RNA-dependent RNA polymerase are two prime targets for SARS-CoV-2 Biochem Biophys Res Commun (2020) PubMed Europe PubMed DOI PMC EPMC V
Jo,S., Kim,S., Kim,D.Y., Kim,M.S. and Shin,D.H. Flavonoids with inhibitory activity against SARS-CoV-2 3CLpro J Enzyme Inhib Med Chem (2020) 35, 1539-1544. PubMed Europe PubMed DOI
Joshi,R.S., Jagdale,S.S., Bansode,S.B., Shankar,S.S., Tellis,M.B., Pandya,V.K., Chugh,A., Giri,A.P. and Kulkarni,M.J. Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI I
Joshi,T., Sharma,P., Joshi,T., Pundir,H., Mathpal,S. and Chandra,S. Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19 Mol Divers (2020) PubMed Europe PubMed DOI PMC EPMC
Jukic,M., Janezic,D. and Bren,U. Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CL(pro)) Non-Covalent Small-Molecule Inhibitors Molecules (2020) 25 PubMed Europe PubMed DOI PMC EPMC
Kallingal,A., Thachan Kundil,V., Ayyolath,A., Karlapudi,A.P., Muringayil Joseph,T. and E,J.V. Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19 J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI
Kanhed,A.M., Patel,D.V., Teli,D.M., Patel,N.R., Chhabria,M.T. and Yadav,M.R. Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach Mol Divers (2020) PubMed Europe PubMed DOI PMC EPMC
Kar,P., Kumar,V., Vellingiri,B., Sen,A., Jaishee,N., Anandraj,A., Malhotra,H., Bhattacharyya,S., Mukhopadhyay,S., Kinoshita,M., Govindasamy,V., Roy,A., Naidoo,D. and Subramaniam,M.D. Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigation J Biomol Struct Dyn (2020) , 1-11. PubMed Europe PubMed DOI
Karampela,I. and Dalamaga,M. Could Respiratory Fluoroquinolones, Levofloxacin and Moxifloxacin, Prove to be Beneficial as an Adjunct Treatment in COVID-19? Arch Med Res (2020) PubMed Europe PubMed DOI PMC EPMC
Keretsu,S., Bhujbal,S.P. and Cho,S.J. Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation Sci Rep (2020) 10, 17716-17716. PubMed Europe PubMed DOI PMC EPMC I
Khalifa,I., Zhu,W., Mohammed,H.H.H., Dutta,K. and Li,C. Tannins inhibit SARS-CoV-2 through binding with catalytic dyad residues of 3CL(pro) : An in silico approach with 19 structural different hydrolysable tannins J Food Biochem (2020) , e13432-e13432. PubMed Europe PubMed DOI PMC EPMC
Khalifa,I., Nawaz,A., Sobhy,R., Althwab,S.A. and Barakat,H. Polyacylated anthocyanins constructively network with catalytic dyad residues of 3CL(pro) of 2019-nCoV than monomeric anthocyanins: A structural-relationship activity study with 10 anthocyanins using in-silico approaches J Mol Graph Model (2020) 100, 107690-107690. PubMed Europe PubMed DOI PMC EPMC
Khan,M.A., Mahmud,S., Alam,A.S.M.R., Rahman,M.E., Ahmed,F. and Rahmatullah,M. Comparative molecular investigation of the potential inhibitors against SARS-CoV-2 main protease: a molecular docking study J Biomol Struct Dyn (2020) , 1-7. PubMed Europe PubMed DOI I
Khan,M.I., Khan,Z.A., Baig,M.H., Ahmad,I., Farouk,A.E., Song,Y.G. and Dong,J.J. Comparative genome analysis of novel coronavirus (SARS-CoV-2) from different geographical locations and the effect of mutations on major target proteins: An in silico insight PLoS ONE (2020) 15, e0238344-e0238344. PubMed Europe PubMed DOI PMC EPMC
Khan,P.M., Kumar,V. and Roy,K. In silico modeling of small molecule carboxamides as inhibitors of SARS-CoV 3CL protease: An approach towards combating COVID-19 Comb Chem High Throughput Screen (2020) PubMed Europe PubMed DOI
Khan,S., Fakhar,Z., Hussain,A., Ahmad,A., Jairajpuri,D.S., Alajmi,M.F. and Hassan,M.I. Structure-based identification of potential SARS-CoV-2 main protease inhibitors J Biomol Struct Dyn (2020) , 1-14. PubMed Europe PubMed DOI PMC EPMC
Khan,S.A., Zia,K., Ashraf,S., Uddin,R. and Ul-Haq,Z. Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI I
Khanal,P., Patil,B.M., Chand,J. and Naaz,Y. Anthraquinone Derivatives as an Immune Booster and their Therapeutic Option Against COVID-19 Nat Prod Bioprospect (2020) PubMed Europe PubMed DOI PMC EPMC
Khandelwal,R., Nayarisseri,A., Madhavi,M., Selvaraj,C., Panwar,U., Sharma,K., Hussain,T. and Singh,S.K. Shape-based Machine Learning Models for the potential Novel COVID-19 protease inhibitors assisted by Molecular Dynamics Simulation Curr Top Med Chem (2020) PubMed Europe PubMed DOI
Khubber,S., Hashemifesharaki,R., Mohammadi,M. and Gharibzahedi,S.M.T. Garlic (Allium sativum L.): a potential unique therapeutic food rich in organosulfur and flavonoid compounds to fight with COVID-19 Nutr J (2020) 19, 124-124. PubMed Europe PubMed DOI PMC EPMC I
Klein,T., Nar,H., Schnapp,G., Hucke,O. and Hardman,T.C. Action of dipeptidyl peptidase-4 inhibitors on SARS-CoV-2 main protease ChemMedChem (2020) PubMed Europe PubMed DOI I
Kneller,D.W., Phillips,G., O'Neill,H.M., Tan,K., Joachimiak,A., Coates,L. and Kovalevsky,A. Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL M(pro): insights into enzyme mechanism and drug design IUCrJ (2020) 7 PubMed Europe PubMed DOI PMC EPMC
Kneller,D.W., Phillips,G., Weiss,K.L., Pant,S., Zhang,Q., O'Neill,H.M., Coates,L. and Kovalevsky,A. Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography J Biol Chem (2020) PubMed Europe PubMed DOI
Kneller,D.W., Galanie,S., Phillips,G., O'Neill,H.M., Coates,L. and Kovalevsky,A. Malleability of the SARS-CoV-2 3CL M(pro) Active-Site Cavity Facilitates Binding of Clinical Antivirals Structure (2020) PubMed Europe PubMed DOI PMC EPMC I
Kodchakorn,K., Poovorawan,Y., Suwannakarn,K. and Kongtawelert,P. Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2 J Mol Graph Model (2020) 101, 107717-107717. PubMed Europe PubMed DOI PMC EPMC
Konwar,M. and Sarma,D. Advances in Developing Small Molecule SARS 3CL(pro) Inhibitors as Potential Remedy for Corona Virus Infection Tetrahedron (2020) , 131761-131761. PubMed Europe PubMed DOI PMC EPMC V
Koudelka,T., Boger,J., Henkel,A., Schonherr,R., Krantz,S., Fuchs,S., Rodriguez,E., Redecke,L. and Tholey,A. N-Terminomics for the Identification of in vitro Substrates and Cleavage Site Specificity of the SARS-CoV-2 Main Protease Proteomics (2020) , e2000246-e2000246. PubMed Europe PubMed DOI
Koulgi,S., Jani,V., Uppuladinne,M., Sonavane,U., Nath,A.K., Darbari,H. and Joshi,R. Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CL(pro)) J Biomol Struct Dyn (2020) , 1-21. PubMed Europe PubMed DOI
Kouznetsova,V.L., Huang,D.Z. and Tsigelny,I.F. Potential SARS-CoV-2 protease Mpro inhibitors: Repurposing FDA-approved drugs Phys Biol (2020) PubMed Europe PubMed DOI I
Krishnamurthy,P.T. Coronavirus Disease 2019: Virology and Drug Targets Infect Disord Drug Targets (2020) PubMed Europe PubMed DOI V
Kumar,A., Kumar,D., Kumar,R., Singh,P., Chandra,R. and Kumari,K. DFT and docking studies of designed conjugates of noscapines & repurposing drugs: promising inhibitors of main protease of SARS-CoV-2 and falcipan-2 J Biomol Struct Dyn (2020) , 1-21. PubMed Europe PubMed DOI
Kumar,P., Bhardwaj,T., Kumar,A., Gehi,B.R., Kapuganti,S.K., Garg,N., Nath,G. and Giri,R. Reprofiling of approved drugs against SARS-CoV-2 main protease: an in-silico study J Biomol Struct Dyn (2020) , 1-15. PubMed Europe PubMed DOI PMC EPMC I
Kumar,R., Kumar,V. and Lee,K.W. A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment Comput Biol Med (2020) 130, 104186-104186. PubMed Europe PubMed DOI PMC EPMC I
Kumar,S., Sharma,P.P., Shankar,U., Kumar,D., Joshi,S.K., Pena,L., Durvasula,R., Kumar,A., Kempaiah,P., Poonam and Rathi,B. Discovery of New Hydroxyethylamine Analogs against 3CL(pro) Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure-Activity Relationship Studies J Chem Inf Model (2020) PubMed Europe PubMed DOI PMC EPMC I
Kumar,V., Dhanjal,J.K., Kaul,S.C., Wadhwa,R. and Sundar,D. Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (M(pro)) of SARS-CoV-2 and inhibit its activity J Biomol Struct Dyn (2020) , 1-17. PubMed Europe PubMed DOI I
Kumar,V. and Roy,K. Development of a simple, interpretable and easily transferable QSAR model for quick screening antiviral databases in search of novel 3C-like protease (3CLpro) enzyme inhibitors against SARS-CoV diseases SAR QSAR Environ Res (2020) 31, 511-526. PubMed Europe PubMed DOI
Kumari,A., Rajput,V.S., Nagpal,P., Kukrety,H., Grover,S. and Grover,A. Dual inhibition of SARS-CoV-2 spike and main protease through a repurposed drug, rutin J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI PMC EPMC I
Ladoux,A., Azoulay,S. and Dani,C. [SARS-CoV-2 protease: an excellent target to develop drugs against COVID-19] Med Sci (Paris) (2020) 36, 555-558. PubMed Europe PubMed DOI
Lee,J., Worrall,L.J., Vuckovic,M., Rosell,F.I., Gentile,F., Ton,A.T., Caveney,N.A., Ban,F., Cherkasov,A., Paetzel,M. and Strynadka,N.C.J. Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site Nat Commun (2020) 11, 5877-5877. PubMed Europe PubMed DOI PMC EPMC
Li,J., Zhou,X., Zhang,Y., Zhong,F., Lin,C., McCormick,P.J., Jiang,F., Luo,J., Zhou,H., Wang,Q., Fu,Y., Duan,J. and Zhang,J. Crystal structure of SARS-CoV-2 main protease in complex with the natural product inhibitor shikonin illuminates a unique binding mode Sci Bull (Beijing) (2020) PubMed Europe PubMed DOI PMC EPMC I
Li,Q. and Kang,C. Progress in Developing Inhibitors of SARS-CoV-2 3C-Like Protease Microorganisms (2020) 8 PubMed Europe PubMed DOI PMC EPMC V
Li,Z., Li,X., Huang,Y.Y., Wu,Y., Liu,R., Zhou,L., Lin,Y., Wu,D., Zhang,L., Liu,H., Xu,X., Yu,K., Zhang,Y., Cui,J., Zhan,C.G., Wang,X. and Luo,H.B. Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs Proc Natl Acad Sci U S A (2020) PubMed Europe PubMed DOI
Liang,J., Karagiannis,C., Pitsillou,E., Darmawan,K.K., Ng,K., Hung,A. and Karagiannis,T.C. Site mapping and small molecule blind docking reveal a possible target site on the SARS-CoV-2 main protease dimer interface Comput Biol Chem (2020) 89, 107372-107372. PubMed Europe PubMed DOI I
Liu,S., Zheng,Q. and Wang,Z. Potential covalent drugs targeting the main protease of the SARS-CoV-2 coronavirus Bioinformatics (2020) 36, 3295-3298. PubMed Europe PubMed DOI I
Llanes,A., Cruz,H., Nguyen,V.D., Larionov,O.V. and Fernandez,P.L. A Computational Approach to Explore the Interaction of Semisynthetic Nitrogenous Heterocyclic Compounds with the SARS-CoV-2 Main Protease Biomolecules (2020) 11 PubMed Europe PubMed DOI PMC EPMC
Lobo-Galo,N., Terrazas-Lopez,M., Martinez-Martinez,A. and Diaz-Sanchez,A.G. FDA-approved thiol-reacting drugs that potentially bind into the SARS-CoV-2 main protease, essential for viral replication J Biomol Struct Dyn (2020) , 1-9. PubMed Europe PubMed DOI I
Ma,C., Sacco,M.D., Hurst,B., Townsend,J.A., Hu,Y., Szeto,T., Zhang,X., Tarbet,B., Marty,M.T., Chen,Y. and Wang,J. Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease Cell Res (2020) PubMed Europe PubMed DOI PMC EPMC I
Ma,C., Hu,Y., Townsend,J.A., Lagarias,P.I., Marty,M.T., Kolocouris,A. and Wang,J. Ebselen, disulfiram, carmofur, PX-12, tideglusib, and shikonin are non-specific promiscuous SARS-CoV-2 main protease inhibitors bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC I
Macchiagodena,M., Pagliai,M. and Procacci,P. Identification of potential binders of the main protease 3CL(pro) of the COVID-19 via structure-based ligand design and molecular modeling Chem Phys Lett (2020) , 137489-137489. PubMed Europe PubMed DOI PMC EPMC I
Mahdi,M., Motyan,J.A., Szojka,Z.I., Golda,M., Miczi,M. and Tozser,J. Analysis of the efficacy of HIV protease inhibitors against SARS-CoV-2's main protease Virol J (2020) 17, 190-190. PubMed Europe PubMed DOI PMC EPMC I
Mahdian,S., Ebrahim-Habibi,A. and Zarrabi,M. Drug repurposing using computational methods to identify therapeutic options for COVID-19 J Diabetes Metab Disord (2020) , 1-9. PubMed Europe PubMed DOI PMC EPMC I
Mahmud,S., Uddin,M.A.R., Zaman,M., Sujon,K.M., Rahman,M.E., Shehab,M.N., Islam,A., Alom,M.W., Amin,A., Akash,A.S. and Saleh,M.A. Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-9. PubMed Europe PubMed DOI I
Maiti,S., Banerjee,A., Nazmeen,A., Kanwar,M. and Das,S. Active-site Molecular docking of Nigellidine with nucleocapsid- NSP2-MPro of COVID-19 and to human IL1R-IL6R and strong antioxidant role of Nigella-sativa in experimental rats J Drug Target (2020) , 1-23. PubMed Europe PubMed DOI
Majumder,R. and Mandal,M. Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI PMC EPMC I
Mandour,Y.M., Zlotos,D.P. and Alaraby Salem,M. A multi-stage virtual screening of FDA-approved drugs reveals potential inhibitors of SARS-CoV-2 main protease J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI
Marciniec,K., Beberok,A., Pecak,P., Boryczka,S. and Wrzesniok,D. Ciprofloxacin and moxifloxacin could interact with SARS-CoV-2 protease: preliminary in silico analysis Pharmacol Rep (2020) PubMed Europe PubMed DOI PMC EPMC I
Marinho,E.M., Batista de Andrade Neto,J., Silva,J., Rocha da Silva,C., Cavalcanti,B.C., Marinho,E.S. and Nobre Junior,H.V. Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease Microb Pathog (2020) , 104365-104365. PubMed Europe PubMed DOI
Martinez-Fleta,P., Alfranca,A., Gonzalez-Alvaro,I., Casasnovas,J.M., Fernandez-Soto,D., Esteso,G., Caceres-Martell,Y., Gardeta,S., Lopez-Sanz,C., Prat,S., Mateu-Albero,T., Gabrie,L., Lopez-Granados,E., Sanchez-Madrid,F., Reyburn,H.T., Rodriguez Frade,J.M. and Vales-Gomez,M. SARS-CoV-2 Cysteine-like Protease Antibodies Can Be Detected in Serum and Saliva of COVID-19-Seropositive Individuals J Immunol (2020) PubMed Europe PubMed DOI
Martorana,A., Gentile,C. and Lauria,A. In Silico Insights into the SARS CoV-2 Main Protease Suggest NADH Endogenous Defences in the Control of the Pandemic Coronavirus Infection Viruses (2020) 12 PubMed Europe PubMed DOI
Mathpal,S., Joshi,T., Sharma,P., Joshi,T., Pundir,H., Pande,V. and Chandra,S. A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor J Biomol Struct Dyn (2020) , 1-17. PubMed Europe PubMed DOI PMC EPMC
Matin,M.M., Uzzaman,M., Chowdhury,S.A. and Bhuiyan,M.M.H. In vitro antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI PMC EPMC
Maurya,A.K. and Mishra,N. In silico validation of coumarin derivatives as potential inhibitors against Main Protease, NSP10/NSP16-Methyltransferase, Phosphatase and Endoribonuclease of SARS CoV-2 J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI
Mazzini,S., Musso,L., Dallavalle,S. and Artali,R. Putative SARS-CoV-2 M(pro) Inhibitors from an In-House Library of Natural and Nature-Inspired Products: A Virtual Screening and Molecular Docking Study Molecules (2020) 25 PubMed Europe PubMed DOI PMC EPMC
Mellott,D., Tseng,C.T., Drelich,A., Fajtova,P., Chenna,B.C., Kostomiris,D., Hsu,J.C., Zhu,J., Taylor,Z., Tat,V., Katzfuss,A., Li,L., Giardini,M.A., Skinner,D., Hirata,K., Beck,S., Carlin,A.F., Clark,A.E., Berreta,L., Maneval,D., Frueh,F., Hurst,B.L., Wang,H., Kocurek,K.I., Raushel,F.M., O'Donoghue,A., Siqueira-Neto,J.L., Meek,T.D. and McKerrow,J.H. A cysteine protease inhibitor blocks SARS-CoV-2 infection of human and monkey cells bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC I
Menendez,C.A., Bylehn,F., Perez-Lemus,G.R., Alvarado,W. and de Pablo,J.J. Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease Sci Adv (2020) 6 PubMed Europe PubMed DOI PMC EPMC I
Mengist,H.M., Fan,X. and Jin,T. Designing of improved drugs for COVID-19: crystal structure of SARS-CoV-2 main protease M(pro) Signal Transduct Target Ther (2020) 5, 67-67. PubMed Europe PubMed DOI PMC EPMC S I
Mengist,H.M., Mekonnen,D., Mohammed,A., Shi,R. and Jin,T. Potency, Safety, and Pharmacokinetic Profiles of Potential Inhibitors Targeting SARS-CoV-2 Main Protease Front Pharmacol (2020) 11, 630500-630500. PubMed Europe PubMed DOI PMC EPMC V
Meyer-Almes,F.J. Repurposing approved drugs as potential inhibitors of 3CL-protease of SARS-CoV-2: Virtual screening and structure based drug design Comput Biol Chem (2020) 88, 107351-107351. PubMed Europe PubMed DOI
Miczi,M., Golda,M., Kunkli,B., Nagy,T., Tozser,J. and Motyan,J.A. Identification of Host Cellular Protein Substrates of SARS-COV-2 Main Protease Int J Mol Sci (2020) 21 PubMed Europe PubMed DOI PMC EPMC
Mishra,C.B., Pandey,P., Sharma,R.D., Malik,M.Z., Mongre,R.K., Lynn,A.M., Prasad,R., Jeon,R. and Prakash,A. Identifying the natural polyphenol catechin as a multi-targeted agent against SARS-CoV-2 for the plausible therapy of COVID-19: an integrated computational approach Brief Bioinform (2020) PubMed Europe PubMed DOI PMC EPMC
Mishra,S.S., Ranjan,S., Sharma,C.S., Singh,H.P., Kalra,S. and Kumar,N. Computational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI
Mittal,L., Kumari,A., Srivastava,M., Singh,M. and Asthana,S. Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach J Biomol Struct Dyn (2020) , 1-19. PubMed Europe PubMed DOI I
Moghadasi,S.A., Becker,J.T., Belica,C., Wick,C., Brown,W.L. and Harris,R.S. Gain-of-function assay for SARS-CoV-2 M (pro) inhibition in living cells bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC
Mohamed,K., Yazdanpanah,N., Saghazadeh,A. and Rezaei,N. Computational drug discovery and repurposing for the treatment of COVID-19: A systematic review Bioorg Chem (2020) , 104490-104490. PubMed Europe PubMed DOI PMC EPMC V I
Mohammad,T., Shamsi,A., Anwar,S., Hussain,A., Rehman,M.T., Alajmi,M.F., Islam,A. and Hassan,M.I. Identification of high-affinity inhibitors of SARS-CoV-2 main protease: Towards the development of effective COVID-19 therapy Virus Res (2020) , 198102-198102. PubMed Europe PubMed DOI PMC EPMC
Mondal,D. and Warshel,A. Exploring the Mechanism of Covalent Inhibition: Simulating the Binding Free Energy of alpha-Ketoamide Inhibitors of the Main Protease of SARS-CoV-2 Biochemistry (2020) 59, 4601-4608. PubMed Europe PubMed DOI PMC EPMC
Mondal,M., Sarkar,C., Jamaddar,S., Khalipha,A.B.R., Islam,M.T., Mahafzah,A. and Mubarak,M.S. Evaluation of the Binding Affinity of Anti-Viral Drugs against Main Protease of SARS-CoV-2 through a Molecular Docking Study Infect Disord Drug Targets (2020) PubMed Europe PubMed DOI I
Mostafa,A., Kandeil,A., Elshaier,M.M., Kutkat,O., Moatasim,Y., Rashad,A.A., Shehata,M., Gomaa,M.R., Mahrous,N., Mahmoud,S.H., GabAllah,M., Abbas,H., Taweel,A.E., Kayed,A.E., Kamel,M.N., Sayes,M.E., Mahmoud,D.B., El-Shesheny,R., Kayali,G. and Ali,M.A. FDA-Approved Drugs with Potent In Vitro Antiviral Activity against Severe Acute Respiratory Syndrome Coronavirus 2 Pharmaceuticals (Basel) (2020) 13 PubMed Europe PubMed DOI PMC EPMC
Mouffouk,C., Mouffouk,S., Mouffouk,S., Hambaba,L. and Haba,H. Flavonols as potential antiviral drugs targeting SARS-CoV-2 proteases (3CL(pro) and PL(pro)), spike protein, RNA-dependent RNA polymerase (RdRp) and angiotensin-converting enzyme II receptor (ACE2) Eur J Pharmacol (2020) 891, 173759-173759. PubMed Europe PubMed DOI PMC EPMC
Moustaqil,M., Ollivier,E., Chiu,H.P., Van Tol,S., Rudolffi-Soto,P., Stevens,C., Bhumkar,A., Hunter,D.J.B., Freiberg,A.N., Jacques,D., Lee,B., Sierecki,E. and Gambin,Y. SARS-CoV-2 proteases PLpro and 3CLpro cleave IRF3 and critical modulators of inflammatory pathways (NLRP12 and TAB1): implications for disease presentation across species Emerg Microbes Infect (2020) , 1-27. PubMed Europe PubMed DOI
Mu,C., Sheng,Y., Wang,Q., Amin,A., Li,X. and Xie,Y. Potential compound from herbal food of rhizoma polygonati for treatment of COVID-19 analyzed by network pharmacology and molecular docking technology J Funct Foods (2020) , 104149-104149. PubMed Europe PubMed DOI PMC EPMC
Mukherjee,S., Dasgupta,S., Adhikary,T., Adhikari,U. and Panja,S.S. Structural insight to hydroxychloroquine-3C-like proteinase complexation from SARS-CoV-2: inhibitor modelling study through molecular docking and MD-simulation study J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI
Murugan,N.A., Kumar,S., Jeyakanthan,J. and Srivastava,V. Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach Sci Rep (2020) 10, 19125-19125. PubMed Europe PubMed DOI PMC EPMC I
Naidoo,D., Roy,A., Kar,P., Mutanda,T. and Anandraj,A. Cyanobacterial metabolites as promising drug leads against the M(pro) and PL(pro) of SARS-CoV-2: an in silico analysis J Biomol Struct Dyn (2020) , 1-13. PubMed Europe PubMed DOI
Nandi,S., Kumar,M., Saxena,M. and Saxena,A.K. The Antiviral and Antimalarial Drug Repurposing in Quest of Chemotherapeutics to Combat COVID-19 Utilizing Structure-Based Molecular Docking Comb Chem High Throughput Screen (2020) PubMed Europe PubMed DOI I
Narkhede,R.R., Pise,A.V., Cheke,R.S. and Shinde,S.D. Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences Nat Prod Bioprospect (2020) PubMed Europe PubMed DOI PMC EPMC
Odhar,H.A., Ahjel,S.W., Albeer,A.A.M.A., Hashim,A.F., Rayshan,A.M. and Humadi,S.S. Molecular docking and dynamics simulation of FDA approved drugs with the main protease from 2019 novel coronavirus Bioinformation (2020) 16, 236-244. PubMed Europe PubMed DOI PMC EPMC
Odhar,H.A. Views on Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease by Dai et al. (2020) Bioinformation (2020) 16, 435-437. PubMed Europe PubMed DOI PMC EPMC
Ogidigo,J.O., Iwuchukwu,E.A., Ibeji,C.U., Okpalefe,O. and Soliman,M.E.S. Natural phyto, compounds as possible noncovalent inhibitors against SARS-CoV2 protease: computational approach J Biomol Struct Dyn (2020) , 1-18. PubMed Europe PubMed DOI PMC EPMC
Olubiyi,O.O., Olagunju,M., Keutmann,M., Loschwitz,J. and Strodel,B. High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2 Molecules (2020) 25 PubMed Europe PubMed DOI PMC EPMC
Ortega,J.T., Serrano,M.L., Pujol,F.H. and Rangel,H.R. Unrevealing sequence and structural features of novel coronavirus using in silico approaches: the main protease as molecular target EXCLI J (2020) 19, 400-409. PubMed Europe PubMed DOI PMC EPMC
Oso,B.J., Adeoye,A.O. and Olaoye,I.F. Pharmacoinformatics and hypothetical studies on allicin, curcumin, and gingerol as potential candidates against COVID-19-associated proteases J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI I
Padhi,S., Masi,M., Chourasia,R., Rajashekar,Y., Rai,A.K. and Evidente,A. ADMET profile and virtual screening of plant and microbial natural metabolites as SARS-CoV-2 S1 glycoprotein receptor binding domain and main protease inhibitors Eur J Pharmacol (2020) , 173648-173648. PubMed Europe PubMed DOI PMC EPMC
Paul,A.S., Islam,R., Parves,M.R., Mamun,A.A., Shahriar,I., Hossain,M.I., Hossain,M.N., Ali,M.A. and Halim,M.A. Cysteine focused covalent inhibitors against the main protease of SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-20. PubMed Europe PubMed DOI I
Paula,F.R., Fernandes,M.S., da Silva,F.S., Freitas,A.C.S.G., de Melo,E.B. and Trossini,G.H.G. Insights on 3D Structures of Potential Drug-Targeting Proteins of SARS-CoV-2: Application of Cavity Search and Molecular Docking Mol Inform (2020) PubMed Europe PubMed DOI PMC EPMC I
Pavlova,A., Lynch,D.L., Daidone,I., Zanetti-Polzi,L., Smith,M.D., Chipot,C., Kneller,D.W., Kovalevsky,A., Coates,L., Golosov,A.A., Dickson,C.J., Velez-Vega,C., Duca,J.S., Vermaas,J.V., Pang,Y.T., Acharya,A., Parks,J.M., Smith,J.C. and Gumbart,J.C. Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC I
Pitsillou,E., Liang,J., Karagiannis,C., Ververis,K., Darmawan,K.K., Ng,K., Hung,A. and Karagiannis,T.C. Interaction of small molecules with the SARS-CoV-2 main protease in silico and in vitro validation of potential lead compounds using an enzyme-linked immunosorbent assay Comput Biol Chem (2020) 89, 107408-107408. PubMed Europe PubMed DOI PMC EPMC I
Poater,A. Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity J Phys Chem Lett (2020) 11, 6262-6265. PubMed Europe PubMed DOI PMC EPMC I
Poochi,S.P., Easwaran,M., Balasubramanian,B., Anbuselvam,M., Meyyazhagan,A., Park,S., Bhotla,H.K., Anbuselvam,J., Arumugam,V.A., Keshavarao,S., Kanniyappan,G.V., Pappusamy,M. and Kaul,T. Employing bioactive compounds derived from Ipomoea obscura (L.) to evaluate potential inhibitor for SARS-CoV-2 main protease and ACE2 protein Food Front (2020) PubMed Europe PubMed DOI PMC EPMC
Pormohammad,A., Monych,N.K. and Turner,R.J. Zinc and SARSCoV2: A molecular modeling study of Zn interactions with RNAdependent RNApolymerase and 3Clike proteinase enzymes Int J Mol Med (2020) PubMed Europe PubMed DOI
Qiao,Z., Zhang,H., Ji,H.F. and Chen,Q. Computational View toward the Inhibition of SARS-CoV-2 Spike Glycoprotein and the 3CL Protease Computation (Basel) (2020) 8 PubMed Europe PubMed DOI PMC EPMC
Qu,H., Zheng,Y., Wang,Y., Li,H., Liu,X., Xiong,X., Zhang,L., Gu,J., Yang,G., Zhu,Z., Zheng,H. and Ouyang,Q. The potential effects of clinical antidiabetic agents on SARS-CoV-2 J Diabetes (2020) PubMed Europe PubMed DOI I
Rafi,M.O., Bhattacharje,G., Al-Khafaji,K., Taskin-Tok,T., Alfasane,M.A., Das,A.K., Parvez,M.A.K. and Rahman,M.S. Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19 J Biomol Struct Dyn (2020) , 1-20. PubMed Europe PubMed DOI I
Ragavan Rameshkumar,M., Indu,P., Arunagirinathan,N., Venkatadri,B., El-Serehy,H.A. and Ahmad,A. Computational selection of flavonoid compounds as inhibitors against SARS-CoV-2 main protease, RNA-dependent RNA polymerase and spike proteins: A molecular docking study Saudi J Biol Sci (2020) PubMed Europe PubMed DOI PMC EPMC I
Rajagopal,K., Varakumar,P., Aparna,B., Byran,G. and Jupudi,S. Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI I
Rajagopal,K., Varakumar,P., Baliwada,A. and Byran,G. Activity of phytochemical constituents of Curcuma longa (turmeric) and Andrographis paniculata against coronavirus (COVID-19): an in silico approach Futur J Pharm Sci (2020) 6, 104-104. PubMed Europe PubMed DOI PMC EPMC I
Rakib,A., Paul,A., Chy,M.N.U., Sami,S.A., Baral,S.K., Majumder,M., Tareq,A.M., Amin,M.N., Shahriar,A., Uddin,M.Z., Dutta,M., Tallei,T.E., Emran,T.B. and Simal-Gandara,J. Biochemical and Computational Approach of Selected Phytocompounds from Tinospora crispa in the Management of COVID-19 Molecules (2020) 25 PubMed Europe PubMed DOI PMC EPMC
Rao,P., Shukla,A., Parmar,P., Rawal,R.M., Patel,B., Saraf,M. and Goswami,D. Reckoning a fungal metabolite, Pyranonigrin A as a potential Main protease (M(pro)) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation Biophys Chem (2020) 264, 106425-106425. PubMed Europe PubMed DOI T
Rehman,M.T., Alajmi,M.F. and Hussain,A. Natural Compounds as Inhibitors of SARS-CoV-2 Main Protease (3CLpro): A Molecular Docking and Simulation Approach to Combat COVID-19 Curr Pharm Des (2020) PubMed Europe PubMed DOI I
Robinson,C.V., El-Baba,T.J., Lutomski,C.A., Kantsadi,A.L., Malla,T.R., John,T., Mikhailov,V., Bolla,J.R., Schofield,C.J., Zitzmann,N. and Vakonakis,I. Allosteric inhibition of the SARS-CoV-2 main protease - insights from mass spectrometry-based assays Angew Chem Int Ed Engl (2020) PubMed Europe PubMed DOI PMC EPMC
Sabbah,D.A., Hajjo,R., Bardaweel,S.K. and Zhong,H.A. An Updated Review on SARS-CoV-2 Main Proteinase (MPro): Protein Structure and Small-Molecule Inhibitors Curr Top Med Chem (2020) PubMed Europe PubMed DOI V
Sacco,M.D., Ma,C., Lagarias,P., Gao,A., Townsend,J.A., Meng,X., Dube,P., Zhang,X., Hu,Y., Kitamura,N., Hurst,B., Tarbet,B., Marty,M.T., Kolocouris,A., Xiang,Y., Chen,Y. and Wang,J. Structure and inhibition of the SARS-CoV-2 main protease reveals strategy for developing dual inhibitors against M(pro) and cathepsin L bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC I
Sacco,M.D., Ma,C., Lagarias,P., Gao,A., Townsend,J.A., Meng,X., Dube,P., Zhang,X., Hu,Y., Kitamura,N., Hurst,B., Tarbet,B., Marty,M.T., Kolocouris,A., Xiang,Y., Chen,Y. and Wang,J. Structure and inhibition of the SARS-CoV-2 main protease reveals strategy for developing dual inhibitors against M(pro) and cathepsin L Sci Adv (2020) PubMed Europe PubMed DOI I
Sachdeva,C., Wadhwa,A., Kumari,A., Hussain,F., Jha,P. and Kaushik,N.K. In silico Potential of Approved Antimalarial Drugs for Repurposing Against COVID-19 OMICS (2020) PubMed Europe PubMed DOI I
Sahu,S.N., Mishra,B., Sahu,R. and Pattanayak,S.K. Molecular dynamics simulation perception study of the binding affinity performance for main protease of SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI
Sargolzaei,M. Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study J Mol Graph Model (2020) 103, 107803-107803. PubMed Europe PubMed DOI PMC EPMC I
Sarkar,I. and Sen,A. In silico screening predicts common cold drug Dextromethorphan along with Prednisolone and Dexamethasone can be effective against novel Coronavirus disease (COVID-19) J Biomol Struct Dyn (2020) , 1-5. PubMed Europe PubMed DOI
Sayed,A.M., Alhadrami,H.A., El-Gendy,A.O., Shamikh,Y.I., Belbahri,L., Hassan,H.M., Abdelmohsen,U.R. and Rateb,M.E. Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (M(pro)) Microorganisms (2020) 8 PubMed Europe PubMed DOI
Sencanski,M., Perovic,V., Pajovic,S.B., Adzic,M., Paessler,S. and Glisic,S. Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method Molecules (2020) 25 PubMed Europe PubMed DOI
Sepay,N., Sepay,N., Al Hoque,A., Mondal,R., Halder,U.C. and Muddassir,M. In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme Struct Chem (2020) , 1-10. PubMed Europe PubMed DOI PMC EPMC I
Shahid,M. and Shahzad-Ul-Hussan,S. Structural insights of key enzymes into therapeutic intervention against SARS-CoV-2 J Struct Biol (2020) 213, 107690-107690. PubMed Europe PubMed DOI PMC EPMC V
Sharma,A., Goyal,S., Yadav,A.K., Kumar,P. and Gupta,L. In-silico screening of plant-derived antivirals against main protease, 3CL(pro) and endoribonuclease, NSP15 proteins of SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-15. PubMed Europe PubMed DOI PMC EPMC I
Sharma,A., Vora,J., Patel,D., Sinha,S., Jha,P.C. and Shrivastava,N. Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI PMC EPMC I
Sharma,M., Prasher,P., Mehta,M., Zacconi,F.C., Singh,Y., Kapoor,D.N., Dureja,H., Pardhi,D.M., Tambuwala,M.M., Gupta,G., Chellappan,D.K., Dua,K. and Satija,S. Probing 3CL protease: Rationally designed chemical moieties for COVID-19 Drug Dev Res (2020) 81, 911-918. PubMed Europe PubMed DOI
Sharma,P. and Shanavas,A. Natural derivatives with dual binding potential against SARS-CoV-2 main protease and human ACE2 possess low oral bioavailability: a brief computational analysis J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI
Sharma,P., Joshi,T., Mathpal,S., Joshi,T., Pundir,H., Chandra,S. and Tamta,S. Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods J Biomol Struct Dyn (2020) , 1-12. PubMed Europe PubMed DOI PMC EPMC
Sharma,S. and Deep,S. In-silico drug repurposing for targeting SARS-CoV-2 main protease (M(pro)) J Biomol Struct Dyn (2020) , 1-8. PubMed Europe PubMed DOI PMC EPMC I
Sheik Amamuddy,O., Verkhivker,G.M. and Tastan Bishop,O. Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV-2 M(pro) J Chem Inf Model (2020) 60, 5080-5102. PubMed Europe PubMed DOI
Shitrit,A., Zaidman,D., Kalid,O., Bloch,I., Doron,D., Yarnizky,T., Buch,I., Segev,I., Ben-Zeev,E., Segev,E. and Kobiler,O. Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Sci Rep (2020) 10, 20808-20808. PubMed Europe PubMed DOI PMC EPMC
Shree,P., Mishra,P., Selvaraj,C., Singh,S.K., Chaube,R., Garg,N. and Tripathi,Y.B. Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants - Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi) - a molecular docking study J Biomol Struct Dyn (2020) , 1-14. PubMed Europe PubMed DOI
Sies,H. and Parnham,M.J. Potential therapeutic use of ebselen for COVID-19 and other respiratory viral infections Free Radic Biol Med (2020) 156, 107-112. PubMed Europe PubMed DOI PMC EPMC I
Silva Arouche,T.D., Reis,A.F., Martins,A.Y., Costa,S., Carvalho Junior,R.N. and Neto,J.C. Interactions Between Remdesivir, Ribavirin, Favipiravir, Galidesivir, Hydroxychloroquine and Chloroquine with Fragment Molecular of the COVID-19 Main Protease with Inhibitor N3 Complex (PDB ID:6LU7) Using Molecular Docking J Nanosci Nanotechnol (2020) 20, 7311-7323. PubMed Europe PubMed DOI
Stoddard,S.V., Stoddard,S.D., Oelkers,B.K., Fitts,K., Whalum,K., Whalum,K., Hemphill,A.D., Manikonda,J., Martinez,L.M., Riley,E.G., Roof,C.M., Sarwar,N., Thomas,D.M., Ulmer,E., Wallace,F.E., Pandey,P. and Roy,S. Optimization Rules for SARS-CoV-2 M(pro) Antivirals: Ensemble Docking and Exploration of the Coronavirus Protease Active Site Viruses (2020) 12 PubMed Europe PubMed DOI
Suarez,D. and Diaz,N. SARS-CoV-2 Main Protease: A Molecular Dynamics Study J Chem Inf Model (2020) 60, 5815-5831. PubMed Europe PubMed DOI PMC EPMC
Sudeep,H.V., Gouthamchandra,K. and Shyamprasad,K. Molecular docking analysis of Withaferin A from Withania somnifera with the Glucose regulated protein 78 (GRP78) receptor and the SARS-CoV-2 main protease Bioinformation (2020) 16, 411-417. PubMed Europe PubMed DOI PMC EPMC I
Swiderek,K. and Moliner,V. Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 M(pro) by QM/MM computational methods Chem Sci (2020) 11, 10626-10630. PubMed Europe PubMed DOI PMC EPMC
Sztain,T., Amaro,R. and McCammon,J.A. Elucidation of cryptic and allosteric pockets within the SARS-CoV-2 protease bioRxiv (2020) PubMed Europe PubMed DOI PMC EPMC
Tejera,E., Munteanu,C.R., Lopez-Cortes,A., Cabrera-Andrade,A. and Perez-Castillo,Y. Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M(pro) Protease Molecules (2020) 25 PubMed Europe PubMed DOI PMC EPMC
Ton,A.T., Gentile,F., Hsing,M., Ban,F. and Cherkasov,A. Rapid identification of potential inhibitors of SARS-CoV-2 main protease by deep docking of 1.3 billion compounds Mol Inform (2020) 39, e2000028-e2000028. PubMed Europe PubMed DOI
Tripathi,M.K., Singh,P., Sharma,S., Singh,T.P., Ethayathulla,A.S. and Kaur,P. Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor J Biomol Struct Dyn (2020) , 1-14. PubMed Europe PubMed DOI
Tripathi,P.K., Upadhyay,S., Singh,M., Raghavendhar,S., Bhardwaj,M., Sharma,P. and Patel,A.K. Screening and evaluation of approved drugs as inhibitors of main protease of SARS-CoV-2 Int J Biol Macromol (2020) 164, 2622-2631. PubMed Europe PubMed DOI PMC EPMC I
Tsuji,M. Potential anti-SARS-CoV-2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease FEBS Open Bio (2020) 10, 995-1004. PubMed Europe PubMed DOI I
Tutunchi,H., Naeini,F., Ostadrahimi,A. and Hosseinzadeh-Attar,M.J. Naringenin, a flavanone with antiviral and anti-inflammatory effects: A promising treatment strategy against COVID-19 Phytother Res (2020) 34, 3137-3147. PubMed Europe PubMed DOI PMC EPMC I
Udrea,A.M., Avram,S., Nistorescu,S., Pascu,M.L. and Romanitan,M.O. Laser irradiated phenothiazines: New potential treatment for COVID-19 explored by molecular docking J Photochem Photobiol B (2020) 211, 111997-111997. PubMed Europe PubMed DOI PMC EPMC I
Ullrich,S. and Nitsche,C. The SARS-CoV-2 main protease as drug target Bioorg Med Chem Lett (2020) 30, 127377-127377. PubMed Europe PubMed DOI PMC EPMC
Umadevi,P., Manivannan,S., Fayad,A.M. and Shelvy,S. In silico analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection J Biomol Struct Dyn (2020) , 1-9. PubMed Europe PubMed DOI I
Uniyal,A., Mahapatra,M.K., Tiwari,V., Sandhir,R. and Kumar,R. Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors J Biomol Struct Dyn (2020) , 1-17. PubMed Europe PubMed DOI
Upadhyay,S., Tripathi,P.K., Singh,M., Raghavendhar,S., Bhardwaj,M. and Patel,A.K. Evaluation of medicinal herbs as a potential therapeutic option against SARS-CoV-2 targeting its main protease Phytother Res (2020) 34, 3411-3419. PubMed Europe PubMed DOI PMC EPMC
van de Plassche,M.A.T., Barniol-Xicota,M. and Verhelst,S. Peptidyl Acyloxymethyl Ketones as Activity-Based Probes for the Main Protease of SARS-CoV-2 Chembiochem (2020) 21, 3383-3388. PubMed Europe PubMed DOI
Vardhan,S. and Sahoo,S.K. In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19 Comput Biol Med (2020) 124, 103936-103936. PubMed Europe PubMed DOI PMC EPMC
Verma,N., Henderson,J.A. and Shen,J. Proton-Coupled Conformational Activation of SARS Coronavirus Main Proteases and Opportunity for Designing Small-Molecule Broad-Spectrum Targeted Covalent Inhibitors J Am Chem Soc (2020) 142, 21883-21890. PubMed Europe PubMed DOI PMC EPMC
Vijayakumar,B.G., Ramesh,D., Joji,A., Jayachandra Prakasan,J. and Kannan,T. In silico pharmacokinetic and molecular docking studies of natural flavonoids and synthetic indole chalcones against essential proteins of SARS-CoV-2 Eur J Pharmacol (2020) 886, 173448-173448. PubMed Europe PubMed DOI PMC EPMC I
Vijayaraj,R., Altaff,K., Rosita,A.S., Ramadevi,S. and Revathy,J. Bioactive compounds from marine resources against novel corona virus (2019-nCoV): in silico study for corona viral drug Nat Prod Res (2020) , 1-5. PubMed Europe PubMed DOI I
Vuong,W., Khan,M.B., Fischer,C., Arutyunova,E., Lamer,T., Shields,J., Saffran,H.A., McKay,R.T., van Belkum,M.J., Joyce,M.A., Young,H.S., Tyrrell,D.L., Vederas,J.C. and Lemieux,M.J. Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication Nat Commun (2020) 11, 4282-4282. PubMed Europe PubMed DOI PMC EPMC I
Vuong,W., Khan,M.B., Fischer,C., Arutyunova,E., Lamer,T., Shields,J., Saffran,H.A., McKay,R.T., van Belkum,M.J., Joyce,M.A., Young,H.S., Tyrrell,D.L., Vederas,J.C. and Lemieux,M.J. Author Correction: Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication Nat Commun (2020) 11, 5409-5409. PubMed Europe PubMed DOI PMC EPMC
Wan,H., Aravamuthan,V. and Pearlstein,R.A. Probing the Dynamic Structure-Function and Structure-Free Energy Relationships of the Coronavirus Main Protease with Biodynamics Theory ACS Pharmacol Transl Sci (2020) 3, 1111-1143. PubMed Europe PubMed DOI PMC EPMC
Wang,Q., Zhao,Y., Chen,X. and Hong,A. Virtual screening of approved clinic drugs with main protease (3CL(pro)) reveals potential inhibitory effects on SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-11. PubMed Europe PubMed DOI PMC EPMC I
Wang,S.C., Chen,Y., Wang,Y.C., Wang,W.J., Yang,C.S., Tsai,C.L., Hou,M.H., Chen,H.F., Shen,Y.C. and Hung,M.C. Tannic acid suppresses SARS-CoV-2 as a dual inhibitor of the viral main protease and the cellular TMPRSS2 protease Am J Cancer Res (2020) 10, 4538-4546. PubMed Europe PubMed PMC EPMC
Wang,Y.C., Yang,W.H., Yang,C.S., Hou,M.H., Tsai,C.L., Chou,Y.Z., Hung,M.C. and Chen,Y. Structural basis of SARS-CoV-2 main protease inhibition by a broad-spectrum anti-coronaviral drug Am J Cancer Res (2020) 10, 2535-2545. PubMed Europe PubMed PMC EPMC I
Wu,Y., Chang,K.Y., Lou,L., Edwards,L.G., Doma,B.K. and Xie,Z.R. In silico identification of drug candidates against COVID-19 Inform Med Unlocked (2020) 21, 100461-100461. PubMed Europe PubMed DOI PMC EPMC
Xing,Y., Hua,Y.R., Shang,J., Ge,W.H. and Liao,J. Traditional Chinese medicine network pharmacology study on exploring the mechanism of Xuebijing Injection in the treatment of coronavirus disease 2019 Chin J Nat Med (2020) 18, 941-951. PubMed Europe PubMed DOI PMC EPMC I
Yadav,R., Imran,M., Dhamija,P., Chaurasia,D.K. and Handu,S. Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2 J Biomol Struct Dyn (2020) , 1-16. PubMed Europe PubMed DOI
Yoshino,R., Yasuo,N. and Sekijima,M. Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates Sci Rep (2020) 10, 12493-12493. PubMed Europe PubMed DOI PMC EPMC
Zhang,L., Lin,D., Sun,X., Curth,U., Drosten,C., Sauerhering,L., Becker,S., Rox,K. and Hilgenfeld,R. Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors Science (2020) 368, 409-412. PubMed Europe PubMed DOI S I
Zhao,X., Liu,R., Miao,Z., Ye,N. and Lu,W. A Study of Potential SARS-CoV-2 Antiviral Drugs and Preliminary Research of Their Molecular Mechanism, Based on Anti-SARS-CoV Drug Screening and Molecular Dynamics Simulation J Comput Biol (2020) 27, e1699-e1713. PubMed Europe PubMed DOI I
Zheng,L., Zhang,L., Huang,J., Nandakumar,K.S., Liu,S. and Cheng,K. Potential treatment methods targeting 2019-nCoV infection Eur J Med Chem (2020) 205, 112687-112687. PubMed Europe PubMed DOI PMC EPMC V I
Zhu,G., Zhu,C., Zhu,Y. and Sun,F. Minireview of progress in the structural study of SARS-CoV-2 proteins Curr Res Microb Sci (2020) 1, 53-61. PubMed Europe PubMed DOI PMC EPMC V