Various problems on Rank Crystallographic model 1CX2 6COX 1 Les-942
- M Araki, T Shigemitsu, T. Sasao
- FABAD J. Pharm. Sci.,
Molecular docking for 145 compounds (4-thiazolidinone derivatives and related heterocyclic systems) has shown in vitro anticancer activity into the active site of enzyme COX-2 using crystallographic models 1CX2 and 6COX (www.rcsb.org). In silico investigations were performed stageby-stage with OpenEye Scientific Software program package. As a result selected 20 compounds, that are thiopyrano [2,3d] thiazole-2-ones, 5-arylidene-4-thioxo-2-thiazolidinone and 2-thioxo-(heteryl, imino or oxo)-4-thiazolidinone derivatives selective COX-2 inhibition with blockage of COX-2 pathway in cancerogenesis, which determines a role of selective COX2 inhibitors in prevention and treatment of cancer.