Molecular Docking and Dynamics of Syzygium aromaticum as Antidiabetic Potential Drugs Targeting Alpha-Glucosidase and Alpha-Amylase

Abstract

86% of the 17 million people who die from degenerative diseases are from middle and low-income countries, one of which is Indonesia. Four main diseases cause degenerative diseases, and one of them is diabetes. Diabetes treatment generally uses chemical drugs that have long-term side effects. Therefore, the use of natural-based herbal medicines for treating diabetes is needed, one of which is clove (Syzygium aromaticum), a typical Indonesian plant that has been trusted as traditional medicine. This study aimed to determine compounds from cloves that effectively inhibit alpha-amylase and alpha-glucosidase enzymes as antidiabetic drug candidates. The determination was made using molecular docking and dynamics simulations. This study used the enzymes alpha-amylase (1B2Y) and alpha-glucosidase (2QMJ) as receptors, acarbose as natural ligands, and active compounds from cloves. The best inhibition of both enzymes is owned by stigmasterol ligands with binding free energy of-9506 cal/mol to alpha-amylase and-8385 cal/mol to alpha-glucosidase. The average free binding energy of stigmasterol-3-O-beta-D-glucopyranoside ligands is better than natural ligands from both alpha-glucosidase and alpha-amylase based on the best results from molecular dynamics simulations with values of 2327 cal/mol and 27374 cal/mol.