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A Search for Novel Antidiabetic Agents Using Ligand-Based Drug Design and Molecular Docking Studies Employing Human Intestinal Maltase-Glucoamylase as Model Enzyme

Journal: Advanced Journal of Chemistry-Section A (Vol.6, No. 2)

Publication Date:

Authors : ; ; ; ; ;

Page : 155-171

Keywords : Quantitative structure activity relationship; Antidiabetic agents; Molecular docking; Molegro virtual docker; Density functional theory;

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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.

Last modified: 2023-05-11 20:42:34