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Developing a CoMSIA Model for Inhibition of COX-2 by Resveratrol Derivatives.

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 relationships) 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.

SUBMITTER: Shamsara J

PROVIDER: S-EPMC5149033 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature

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Developing a CoMSIA Model for Inhibition of COX-2 by Resveratrol Derivatives.

Shamsara Jamal J Shahir-Sadr Ahmad A

Iranian journal of pharmaceutical research : IJPR 20160101 3

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 relationships) 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 s ...[more]

PMID: 27980581

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