Developing a CoMSIA Model for Inhibition of COX-2 by Resveratrol Derivatives
| Author | Jamal Shamsara | en |
| Author | Ahmad Shahir-Sadr | en |
| Issued Date | 2016-07-31 | en |
| 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. | en |
| DOI | https://doi.org/10.22037/ijpr.2016.1891 | en |
| Keyword | 3D-QSAR | en |
| Keyword | COX-2 | en |
| Keyword | COMSIA | en |
| Keyword | Inhibitors | en |
| Keyword | Resveratrol | en |
| Keyword | Selectivity | en |
| Publisher | Brieflands | en |
| Title | Developing a CoMSIA Model for Inhibition of COX-2 by Resveratrol Derivatives | en |
| Type | Original Article | en |