A novel class of cyclin-dependent kinase inhibitors identified by molecular docking act through a unique mechanism

J Biol Chem. 2009 Oct 23;284(43):29945-55. doi: 10.1074/jbc.M109.055251. Epub 2009 Aug 26.

Abstract

The cyclin-dependent kinase (Cdk) family is emerging as an important therapeutic target in the treatment of cancer. Cdks 1, 2, 4, and 6 are the key members that regulate the cell cycle, as opposed to Cdks that control processes such as transcription (Cdk7 and Cdk9). For this reason, Cdks 1, 2, 4, and 6 have been the subject of extensive cell cycle-related research, and consequently many inhibitors have been developed to target these proteins. However, the compounds that comprise the current list of Cdk inhibitors are largely ATP-competitive. Here we report the identification of a novel structural site on Cdk2, which is well conserved between the cell cycle Cdks. Small molecules identified by a high throughput in silico screen of this pocket exhibit cytostatic effects and act by reducing the apparent protein levels of cell cycle Cdks. Drug-induced cell cycle arrest is associated with decreased Rb phosphorylation and decreased expression of E2F-dependent genes. Multiple lines of evidence indicate that the primary mechanism of action of these compounds is the direct induction of Cdk1, Cdk2, and Cdk4 protein aggregation.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adenosine Triphosphate / metabolism
  • Cell Cycle / drug effects*
  • Cell Line
  • Cyclin-Dependent Kinases / antagonists & inhibitors*
  • Cyclin-Dependent Kinases / metabolism
  • E2F Transcription Factors / metabolism
  • Enzyme Induction / drug effects
  • Humans
  • Protein Kinase Inhibitors / chemistry*
  • Protein Kinase Inhibitors / pharmacology*
  • Retinoblastoma Protein / metabolism

Substances

  • E2F Transcription Factors
  • Protein Kinase Inhibitors
  • Retinoblastoma Protein
  • Adenosine Triphosphate
  • Cyclin-Dependent Kinases