Nur Alfi Maghfirotus Sa'adah, Bella Aulia, Dimas Nur Ramadhani, Maria Dwi Cahyani, Muhammad Mauludi Zulkifli, Siti Nur Arifah, Mochammad Fitri Atho'illah, Sri Rahayu Lestari, Abdul Gofur
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 glycémie 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. © 2023 American Institute of Physics Inc.. All rights reserved.
Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Jl. Semarang No. 5, East Java, Malang, 65145, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Jl. Veteran, East Java, Malang, 65145, Indonesia
