Computer-assisted identification of small-molecule Bcl-2 modulators

Comput Biol Chem. 2009 Dec;33(6):451-6. doi: 10.1016/j.compbiolchem.2009.10.001. Epub 2009 Oct 12.

Abstract

Apoptosis, the programmed cell death, is a highly regulated process, necessary for normal development and homeostasis of the functions of organisms. The Bcl-2 inhibitors BH3I-1 and BH3I-2 were used as lead compounds to find possible Bcl-2 or Bcl-X(L) inhibitors by using computer-assisted screening with our in-house database, containing more than four million commercially available molecules. Identified compounds were further investigated regarding their possible application as a drug.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Apoptosis / drug effects
  • Benzamides / chemistry*
  • Benzamides / pharmacology
  • Cell Line
  • Computational Biology
  • Computer Simulation*
  • Databases, Factual
  • Humans
  • Models, Chemical*
  • Molecular Weight
  • Proto-Oncogene Proteins c-bcl-2 / antagonists & inhibitors
  • Thiazoles / chemistry*
  • Thiazoles / pharmacology
  • Thiazolidinediones

Substances

  • 3-iodo-5-chloro-N-(2-chloro-5-((4-chlorophenyl)sulphonyl)phenyl)-2-hydroxybenzamide
  • 5-(4-bromobenzylidene)-alpha-isopropyl-4-oxo-2-thioxo-3-thazolidineacetic acid
  • Benzamides
  • Proto-Oncogene Proteins c-bcl-2
  • Thiazoles
  • Thiazolidinediones