Molecular Modeling Studies of C-Glycosylfavone Derivatives as GSK-3β Inhibitors Based on QSAR and Docking Analysis

Glycogen synthase kinase-3 beta (GSK-3β) is implicated in abnormal hyperphosphorylation of the tau protein and its inhibitors may be a promising therapeutic approach for treating Alzheimer’s disease. Here, series C-glycosylfavone derivatives as GSK-3β was selected to perform two-dimensional quantitative structure activity relationship (2D-QSAR) method docking analysis. The 2D-QSAR model generated validated using dataset 23 compounds test set 5 compounds, respectively. best by partial-least-squares (PLS) regression revealed coefficient (r2) value 0.85 mean-square-error (MSE) 0.04. predictive ability stability verified external internal validations, gave values 0.93 0.72, Molecular analysis AutoDock vina carried out explain binding modes ligands with receptor. Based on obtained results, novel derivative designed their affinity were predicted. work could helpful design development inhibitors.