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Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors.

Vulpetti A, Casale E, Roletto F, Amici R, Villa M, Pevarello P
J Mol Graph Model 24 341-8 (2006)
Cited: 9 times
EuropePMC logo PMID: 16260160

Abstract

N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active (IC50=808 nM) in a high throughput screening (HTS) for CDK2 inhibitors. By exploiting crystal structures of several complexes between CDK2 and inhibitors and applying structure-based drug design (SBDD), we rapidly discovered a very potent and selective CDK2 inhibitor 4-[(5-isopropyl-1,3-thiazol-2-yl)amino] benzenesulfonamide (compound 4, IC50=20 nM). The syntheses, structure-based analog design, kinases inhibition data and X-ray crystallographic structures of CDK2/inhibitor complexes are reported.

Articles - 2bts mentioned but not cited (2)

  1. Cycloartanes from Euphorbia aellenii Rech. f. and their Antiproliferative Activity. Ayatollahi AM, Ghanadian M, Afsharypuor S, Mesaik MA, Abdalla OM, Shahlaei M, Farzandi G, Mostafavi H. Iran J Pharm Res 10 105-112 (2011)
  2. Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening. Ebejer JP, Finn PW, Wong WK, Deane CM, Morris GM. J Chem Inf Model 59 2600-2616 (2019)


Reviews citing this publication (3)

  1. Docking screens: right for the right reasons? Kolb P, Irwin JJ. Curr Top Med Chem 9 755-770 (2009)
  2. Recent advances on CDK inhibitors: An insight by means of in silico methods. Tutone M, Almerico AM. Eur J Med Chem 142 300-315 (2017)
  3. Development and therapeutic potential of 2-aminothiazole derivatives in anticancer drug discovery. Alizadeh SR, Hashemi SM. Med Chem Res 1-36 (2021)

Articles citing this publication (4)

  1. Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. Schonbrunn E, Betzi S, Alam R, Martin MP, Becker A, Han H, Francis R, Chakrasali R, Jakkaraj S, Kazi A, Sebti SM, Cubitt CL, Gebhard AW, Hazlehurst LA, Tash JS, Georg GI. J. Med. Chem. 56 3768-3782 (2013)
  2. Cyclin-Dependent Kinase 5 (CDK5) Controls Melanoma Cell Motility, Invasiveness, and Metastatic Spread-Identification of a Promising Novel therapeutic target. Bisht S, Nolting J, Schütte U, Haarmann J, Jain P, Shah D, Brossart P, Flaherty P, Feldmann G. Transl Oncol 8 295-307 (2015)
  3. Synthesis, Characterization, and Evaluation of Cytotoxic Effects of Novel Hybrid Steroidal Heterocycles as PEG Based Nanoparticles Abd Elhalim MM, Ismail NSM, M Yahya SM, Omar YY, Abd Rabou AA, Lasheen DS, Zawrah MF, Elmegeed GA. Asian Pac. J. Cancer Prev. 18 1937-1946 (2017)
  4. A redesigned genetic code for selective labeling in protein NMR. Gáspári Z, Pál G, Perczel A. Bioessays 30 772-780 (2008)


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