Computer-assisted identification of small-molecule Bcl-2 modulators.
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.
Füllbeck
Melanie
M
Charité-Universitätsmedizin Berlin, Institute of Molecular Biology and Bioinformatics, Structural Bioinformatics Group, Arnimallee 22, 14195 Berlin, Germany. mfuellbeck@gmx.de
Gebhardt
Nina
N
Hossbach
Julia
J
Daniel
Peter T
PT
Preissner
Robert
R
D017209:Apoptosis / Q000187:drug effects; D001549:Benzamides / Q000737:chemistry* / Q000494:pharmacology; D002460:Cell Line; D019295:Computational Biology; D003198:Computer Simulation; D016208:Databases, Factual; D006801:Humans; D008956:Models, Chemical; D008970:Molecular Weight; D019253:Proto-Oncogene Proteins c-bcl-2 / Q000037:antagonists & inhibitors; D013844:Thiazoles / Q000737:chemistry* / Q000494:pharmacology; D045162:Thiazolidinediones
C474172:3-iodo-5-chloro-N-(2-chloro-5-((4-chlorophenyl)sulphonyl)phenyl)-2-hydroxybenzamide; C503945:5-(4-bromobenzylidene)-alpha-isopropyl-4-oxo-2-thioxo-3-thazolidineacetic acid; D001549:Benzamides; D019253:Proto-Oncogene Proteins c-bcl-2; D013844:Thiazoles; D045162:Thiazolidinediones