Synthesis and structure of the β-carboline derivatives and their binding intensity with cyclin-dependent kinase 2

Chem Pharm Bull (Tokyo). 2012;60(4):435-41. doi: 10.1248/cpb.60.435.

Abstract

Series of 3-substituted of 6-aminosulfonyl-β-carbolines were designed and synthesized. In addition, the binding mode of these β-carboline derivatives with cyclin-dependent kinase 2 (CDK2) was studied by means of fluorescence measurements and molecular docking calculation. The results showed that replacement of 3-cyclohexylmethoxy group will increase the hydrophobic binding interaction with the deep hydrophobic pocket of CDK2 correlate to the higher binding intensity.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Carbolines / chemical synthesis
  • Carbolines / chemistry*
  • Computer Simulation
  • Crystallography, X-Ray
  • Cyclin-Dependent Kinase 2 / chemistry*
  • Cyclin-Dependent Kinase 2 / metabolism
  • Hydrophobic and Hydrophilic Interactions
  • Molecular Conformation
  • Protein Structure, Tertiary
  • Spectrometry, Fluorescence*

Substances

  • Carbolines
  • Cyclin-Dependent Kinase 2