In silico study of potential organosulfur and flavonoids compounds in garlic (Allium sativum L.) as inhibitor of α-glucosidase enzyme

Abstract

Diabetes mellitus is a chronic metabolic syndrome characterized by hyperglycemia due to insulin-resistant, deficiency insulin secretion, or both. Patients need to take antidiabetic drugs to control the glycemic index, one of them by inhibiting the α-glucosidase enzyme. Single garlic (Allium sativum L.) has high bioactive compounds such as organosulfur and flavonoids that may inhibit the α-glucosidase activity. This study aims to predict the potential of organosulfur and flavonoids compounds of A. sativum L. in inhibiting α-glucosidase by in silico study. The compound was obtained from PubChem, while the enzyme's crystal structure was obtained from Protein Data Bank. ADMET test and Lipinski parameter were predicted by Supercomputing Facility for Bioinformatics and Computational Biology, IIT Delhi, and pkCSM online web server, respectively. The docking between enzymes and ligands was performed through AutoDock Vina, while the molecular interactions were investigated through Discovery Studio Visualizer. Rutin has been proposed as the most effective α-glucosidase inhibitor than all ligands due to its high bioavailability and lipophilicity. Even though rutin's (-8.3 kcal/mol) binding affinity is not as strong as acarbose (-15.6 kcal/mol). Acarbose as drug references is still more effective than garlic bioactive compounds at inhibiting α-glucosidase.