a search for novel antidiabetic agents using ligand-based drug design and molecular docking studies employing human intestinal maltase-glucoamylase as model enzyme

This study employed quantitative structure-activity relationship (qsar) to predict the inhibitory activities of n-(alkyl/aryl)-2-chloro-4-nitro-5-[(4-nitrophenyl) sulfamoyl] benzamide derivatives as potent inhibitors of c-terminal human intestinal maltase-glucoamylase (mgam-c). density functional theory with b3lyp/6-31g* as the basis set was used to optimize the chemical structures of the derivatives. genetic function approximation generated three models, with model one having validation keys of r2int= 0.989, r2adj = 0.984, q2cv = 0.974, and lof = 0.0056 being selected as the best due to it highest external validation parameter of r2ext = 0.722. the ligand-based approach designed four compounds with higher activities than the lead compound. the binding interactions of the designed compounds within the active site of (mgam-c) revealed interesting moldock scores. this research concluded that the designed compounds from the derivatives could serve as potent inhibitors of mgam-c, offering valuable insight into developing novel medications to treat diabetes mellitus.