title: 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.
authors.affiliation: Pharmaceutical Research Center, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran.
authors.forename: Jamal
authors.initials: J
authors.lastname: Shamsara
authors.affiliation: Bioinformatics Research Center, Sabzevar University of Medical Sciences, School of Medicine, Sabzevar, Iran.
authors.forename: Ahmad
authors.initials: A
authors.lastname: Shahir-Sadr
keywords: 3D-QSAR; COMSIA; COX-2; Inhibitors; Resveratrol; Selectivity