A combination of receptor-based pharmacophore modeling & QM techniques for identification of human chymase inhibitors.

ABSTRACT: Inhibition of chymase is likely to divulge therapeutic ways for the treatment of cardiovascular diseases, and fibrotic disorders. To find novel and potent chymase inhibitors and to provide a new idea for drug design, we used both ligand-based and structure-based methods to perform the virtual screening(VS) of commercially available databases. Different pharmacophore models generated from various crystal structures of enzyme may depict diverse inhibitor binding modes. Therefore, multiple pharmacophore-based approach is applied in this study. X-ray crystallographic data of chymase in complex with different inhibitors were used to generate four structure-based pharmacophore models. One ligand-based pharmacophore model was also developed from experimentally known inhibitors. After successful v

SUBMITTER: Arooj M 

PROVIDER: S-EPMC3637262 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature