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Ligand-protein interactions of selective casein kinase 1δ inhibitors.

Mente S, Arnold E, Butler T, Chakrapani S, Chandrasekaran R, Cherry K, DiRico K, Doran A, Fisher K, Galatsis P, Green M, Hayward M, Humphrey J, Knafels J, Li J, Liu S, Marconi M, McDonald S, Ohren J, Paradis V, Sneed B, Walton K, Wager T
J Med Chem 56 6819-28 (2013)
Related entries: 4kb8, 4kba, 4kbk

Cited: 11 times
EuropePMC logo PMID: 23919824

Abstract

Casein kinase 1δ (CK1δ) and 1ε (CK1ε) are believed to be necessary enzymes for the regulation of circadian rhythms in all mammals. On the basis of our previously published work demonstrating a CK1ε-preferring compound to be an ineffective circadian clock modulator, we have synthesized a series of pyrazole-substitued pyridine inhibitors, selective for the CK1δ isoform. Additionally, using structure-based drug design, we have been able to exploit differences in the hinge region between CK1δ and p38 to find selective inhibitors that have minimal p38 activity. The SAR, brain exposure, and the effect of these inhibitors on mouse circadian rhythms are described. The in vivo evaluation of these inhibitors demonstrates that selective inhibition of CK1δ at sufficient central exposure levels is capable of modulating circadian rhythms.

Reviews - 4kbc mentioned but not cited (1)

  1. The CK1 Family: Contribution to Cellular Stress Response and Its Role in Carcinogenesis. Knippschild U, Krüger M, Richter J, Xu P, García-Reyes B, Peifer C, Halekotte J, Bakulev V, Bischof J. Front Oncol 4 96 (2014)

Articles - 4kbc mentioned but not cited (2)

  1. A Computational Workflow for the Identification of Novel Fragments Acting as Inhibitors of the Activity of Protein Kinase CK1δ. Bolcato G, Cescon E, Pavan M, Bissaro M, Bassani D, Federico S, Spalluto G, Sturlese M, Moro S. Int J Mol Sci 22 9741 (2021)
  2. Implementing a Scoring Function Based on Interaction Fingerprint for Autogrow4: Protein Kinase CK1δ as a Case Study. Pavan M, Menin S, Bassani D, Sturlese M, Moro S. Front Mol Biosci 9 909499 (2022)


Reviews citing this publication (1)

  1. Clinically Precedented Protein Kinases: Rationale for Their Use in Neurodegenerative Disease. Benn CL, Dawson LA. Front Aging Neurosci 12 242 (2020)

Articles citing this publication (7)

  1. Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1δ and Their Structural Relation to p38α MAPK. Halekotte J, Witt L, Ianes C, Krüger M, Bührmann M, Rauh D, Pichlo C, Brunstein E, Luxenburger A, Baumann U, Knippschild U, Bischof J, Peifer C. Molecules 22 E522 (2017)
  2. Computer-Aided Drug Design Applied to Marine Drug Discovery: Meridianins as Alzheimer's Disease Therapeutic Agents. Llorach-Pares L, Nonell-Canals A, Sanchez-Martinez M, Avila C. Mar Drugs 15 E366 (2017)
  3. Catalytic Synthesis of N-Unprotected Piperazines, Morpholines, and Thiomorpholines from Aldehydes and SnAP Reagents. Luescher MU, Bode JW. Angew Chem Int Ed Engl 54 10884-10888 (2015)
  4. Kororamides, Convolutamines, and Indole Derivatives as Possible Tau and Dual-Specificity Kinase Inhibitors for Alzheimer's Disease: A Computational Study. Llorach-Pares L, Nonell-Canals A, Avila C, Sanchez-Martinez M. Mar Drugs 16 E386 (2018)
  5. Targeting Protein Kinase CK1δ with Riluzole: Could It Be One of the Possible Missing Bricks to Interpret Its Effect in the Treatment of ALS from a Molecular Point of View? Bissaro M, Federico S, Salmaso V, Sturlese M, Spalluto G, Moro S. ChemMedChem 13 2601-2605 (2018)
  6. Scaffold Repurposing of in-House Chemical Library toward the Identification of New Casein Kinase 1 δ Inhibitors. Cescon E, Bolcato G, Federico S, Bissaro M, Valentini A, Ferlin MG, Spalluto G, Sturlese M, Moro S. ACS Med Chem Lett 11 1168-1174 (2020)
  7. Structure-Based Development of Isoform-Selective Inhibitors of Casein Kinase 1ε vs Casein Kinase 1δ. Choi JY, Noguchi Y, Alburger JM, Bayle S, Chung E, Grant W, Chaikuad A, Knapp S, Duckett DR, Roush WR. J Med Chem 66 7162-7178 (2023)


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