Ligand-based drug design, molecular docking and pharmacokinetic studies of some series of 1,4 - dihydropyridines derivatives as human intestinal maltase-glucoamylase inhibitor

Quantitative Structure Activity Relationship (QSAR) was employed to predict the inhibitory activities of some series of 1,4-dihydropyridines derivatives as potent C-terminal human intestinal maltase-glucoamylase inhibitor (MGAM-C). The Density Functional Theory utilizing B3LYP/6-31G* as the basis set was employed to optimize the chemical structure of 1,4-dihydropyridines derivatives. four models were generated using Genetic Function Approximation with model three having internal validation parameters of R (2)((trng set)) = 0.899, R (2)(adj) = 0.869, Q (2)(cv) = 0.769, LOF = 0.0129 selected as the best since it has the highest external validation parameter of R (2)((test set)) = 0.885. Five potent compounds designed using the ligand-based approach were found to be more enhanced than the template. furthermore, binding interactions of the designed compounds within the active site of (MGAM-C) showed a fascinating MolDock scores with good pharmacokinetic profiles. This study, provide a useful information for the design of new alpha-glucosidase inhibitors.