Integrated 3D-QSAR, Molecular Docking, Molecular Dynamics, DFT, In Vitro, and In Vivo Evaluation of Benzylidene-Thiazolidinedione Derivatives as Aldose Reductase Inhibitors

Abstract

Benzylidene-thiazolidinedione derivatives (SA01-SA12) were designed and synthesized using structure-based 3D-QSAR (R² = 0.819, Q² = 0.537) and pharmacophore modeling techniques to discover potent ALR2 inhibitors. Molecular docking analyses revealed that...