Bioinformatics study of the Effect of Thymus vulgaris on Alpha-Glucosidase Enzyme Inhibition for treating Diabetes

Background and aims: The natural and synthetic α-glucosidase inhibitors are involved in controlling diabetes by interfering with carbohydrates digestion. Thymus vulgaris is a species of flowering plant in the mint family Lamiaceae rich in essential oils and antioxidant phenolic compounds such as thymol, carvacrol, linalool . The aim of this study was to investigate the inhibitory effect of the main compounds found in the thyme extract on the activity of alpha-glucosidase by molecular docking.(1,2,3,4,5) . Method: In this study, investigation of the binding site of the four main compounds to the active site of the enzyme, drawing chemical structure of the compounds, energy optimization, docking studies and final analysis was performed by Lig plot, DS Visualizer, AutoDock 4.2, Hyperchem, ChemDraw softwares, respectively. IRCT: 7270149 .Results: Among the main compounds in the plant extract, the best result was related to alpha-glucosidase docking with carvacrol ligand, with a binding energy level of -3.24Kcal / mol. This compound has the most negative binding energy and the best interaction with amino acids available in the active site of the enzyme. The results of docking studies in this study were compared with the result of docking of the co-crystal enzyme composition.Conclusion: carvacrol is well placed in the active site of the alpha-glucosidase enzyme and provides the best interaction with amino acids in the active site. By occupying the same position as the composition of the co-crystal, the composition forms the hydrogen bonds with the Asp69وArg442 and inhibits the enzyme.

کلیدواژه ها:

Alpha-glucosidase ، Molecular docking ، Inhibitor ، Thymus vulgaris ، Thymol