Novel α-amylase and α-glucosidase inhibitors from selected Nigerian antidiabetic plants: an in silico approach

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 sele...

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Bibliographic Details
Published inJournal of biomolecular structure & dynamics Vol. 40; no. 14; pp. 6340 - 6349
Main Authors Ogboye, Ruth M., Patil, Rajesh B., Famuyiwa, Samson O., Faloye, Kolade O.
Format Journal Article
LanguageEnglish
Published England Taylor & Francis 22.09.2022
Subjects
phytoconstituents
Virtual screening
α-amylase
α-glucosidase
Virtual screening
phytoconstituents
α-glucosidase
α-amylase
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Summary: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
ISSN:0739-1102
1538-0254
DOI:10.1080/07391102.2021.1883480