Novel α-amylase and α-glucosidase inhibitors from selected Nigerian antidiabetic plants: an in silico approach. Issue 14 (22nd September 2022)

• Record Type: Journal Article
• Authors: Ogboye, Ruth M.; Patil, Rajesh B.; Famuyiwa, Samson O.; Faloye, Kolade O.
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 40:Issue 14(2022)
• Page Start: 6340
• Page End: 6349
• Publication Date: 2022-09-22
• Subjects: Virtual screening -- phytoconstituents -- α-amylase -- α-glucosidase; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2021.1883480
• Languages: English
• ISSNs: 0739-1102

Abstract

Abstract: This study aimed to identify novel α-amylase and α-glucosidase inhibitors from Nigerian antidiabetic plants through in silico approach. Virtual screening of the 93 phytoconstituents was performed, and their inhibitory potentials were ranked based on their docking scores. Five hit molecules were selected for each enzyme target with their hydrogen bonding, hydrophobic, electrostatic, and pi interactions analyzed with discovery studio visualizer. The drug-likeness and ADMET studies of the hit molecules were performed to ascertain their druggability properties. Further, three top-ranked hit molecules were subjected to molecular dynamics simulations. The virtual screening, drug-likeness property, and ADMET studies, and molecular dynamics simulations carried out reveal Newbouldiaquinone A, Foetidin, Chamuvaritin, Cajaflavanone, and Azadirolic acid as potential inhibitors of α-amylase while Chamuvaritin, Newbouldiaquinone A, Flowerone, Scoparic acid A and Nimonol were potential inhibitors of α-glucosidase enzyme. Communicated by Ramaswamy H. Sarma