A Search for Novel Antidiabetic Agents Using Ligand-Based Drug Design and Molecular Docking Studies Employing Human Intestinal Maltase-Glucoamylase as Model Enzyme
- سال انتشار: 1402
- محل انتشار: نشریه پیشرفته شیمی، دوره: 6، شماره: 2
- کد COI اختصاصی: JR_AJCS-6-2_005
- زبان مقاله: انگلیسی
- تعداد مشاهده: 233
نویسندگان
Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria
Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria
Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria
Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria
Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria
چکیده
This study employed quantitative structure-activity relationship (QSAR) to predict the inhibitory activities of N-(alkyl/aryl)-۲-chloro-۴-nitro-۵-[(۴-nitrophenyl) sulfamoyl] benzamide derivatives as potent inhibitors of C-terminal human intestinal maltase-glucoamylase (MGAM-C). Density Functional Theory with B۳LYP/۶-۳۱G* 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 R۲int= ۰.۹۸۹, R۲adj = ۰.۹۸۴, Q۲cv = ۰.۹۷۴, and LOF = ۰.۰۰۵۶ being selected as the best due to it highest external validation parameter of R۲ext = ۰.۷۲۲. 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.کلیدواژه ها
Quantitative structure activity relationship, Antidiabetic agents, Molecular docking, Molegro virtual docker, Density functional theoryاطلاعات بیشتر در مورد COI
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