Developing a CoMSIA model for inhibition of COX-2 by resveratrol derivatives
Author(s):
Abstract:
Design of selective cyclooxygenase-2 (COX-2) inhibitors is still a challenging task because of active site similarities between COX isoenzymes. To help with this issue, we tried to generate a 3D-QSAR (3 dimensional quantitative structure activity relationship) model that might reflect the essential features of COX-2 active sites. Compounds in a series of resveratrol derivatives inhibitors with reported biological activity against COX-2 were used to construct a predictive comparative molecular similarity indices (CoMSIA) model. A CoMSIA model with acceptable internal and external predictability was developed and employed to design new not yet synthesized molecules with improved activity and selectivity toward COX-2. Finally, molecular docking of the inhibitors in COX-2 active site demonstrated the possible ability of proposed compounds to inhibit COX-2, selectively.
Keywords:
3D , QSAR , COX , 2 , COMSIA , Inhibitors , Resveratrol
Language:
English
Published:
Iranian Journal of Pharmaceutical Research, Volume:15 Issue: 3, Summer 2016
Pages:
459 to 469
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