QSAR and flexible docking studies of some aldose reductase inhibitors obtained from natural origin

Abstract

Treatment of diabetic complications with inhibitors of aldose reductase (AR) is biochemically attractive because the AR initiated accumulation of sorbitol, and its resulting pathology, only appears to be significant under nonphysiological conditions of hyperglycemia. A large variety of structurally diverse compounds have been identified to date as potent in vitro AR inhibitors which are obtained from terrestrial, micro-organism and marine sources. The techniques of quantitative structure activity relationship (QSAR) and docking are valuable molecular modeling tools for drug design. In this study, 2D-, 3D-QSAR, and interaction studies of some natural AR inhibitors were carried out using VLife MDS, Schrodinger molecular modeling interface, and Molecular Virtual Docker (MVD). The developed QSAR models shown r 2 = 0.75, pred_r 2 = 0.62 with MLR analysis. Docking study revealed important interactions of natural compounds with the active binding site of AR enzyme. It is clear that the present developed QSAR model and docking study information could provide important guidelines in the design and development of possible AR inhibitors.