Developing a CoMSIA model for inhibition of COX-2 by resveratrol derivatives

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. © 2016 by school of pharmacy.