BIOINFORMATIC STUDIES OF THE EFFECT OF THYMUS VULGARIS ON ALPHA-GLUCOSIDASE ENZYME INHIBITION FOR TREATING DIABETES

Inhibitors of α-glucosidase by interfering with digestion of carbohydrates play a role in controlling diabetes. Thymus vulgaris is an herb belonging to the mint family (lamiaceae). The essence of this plant contain the phenols such as thymol and carvacrol, cymene, linalool, pinene. The aim of this study was to investigate the inhibitory effect of the constituents of the thymus vulgaris extract on the activity of α-glucosidase enzyme by molecular docking. In this study, to investigate how the compounds are attached to the active site of the enzyme, mapping of chemical structure of the compounds, energy optimization, docking studies and final analysis were carried out by ChemDraw, HyperChem, AutoDock 4.2, DS Visualizer and Lig Pluto software, respectively. All of the studied compounds were able to occupy the active site of the enzyme, among all of them, the best results of docking was related to the combination of Caryophlla-4- (12), 8 (13) -dien-5-β-ol. In fact, this compound has the most negative energy level of connection, the highest affinity for binding to the active site of the enzyme and the interaction site is similar to that of the co-crystal molecule. considering the high efficacy of plant extract compounds in the bioinformatics study, and for complementary studies, the effect of the extract of this plant can be analyzed in order to control the increase of glucose in vitro and in vivo conditions.