Iranian Journal of

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Background: 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.
Methods: 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.
Results: 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.
Conclusion: 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. 

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Background: Diabetes is a metabolic abnormality in the body caused by the high activity of the α-glucosidase enzyme in the hydrolysis of carbohydrates to glucose. Alpha-glucosidase inhibitors involved in the digestion of carbohydrates, play a key role in controlling diabetes. Thymus vulgaris is a species of flowering plant in the mint family Lamiaceae with a chromosome number of 2n = 30. The essential oil of this plant has phenolic compounds such as thymol, carvacrol, cymene, linalool, and pinene. 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 in vitro methods.

Methods: Extract was used to dissolve thyme powder in distilled water solution. The inhibitory effect of the extracts on the activity of alpha-glucosidase enzyme was investigated. In this experiment, the concentration of each extract that was required to inhibit 50% of the enzyme activity (IC 50) was obtained and compared with the needed acarbose as a positive control.

Results: the results showed that aqueous extract of thyme Thymus vulgaris in all three concentrations (40, 20, 10, and 5 mg/ml) can inhibit the enzyme. And as expected, the concentration of 40 mg / ml was exercised the highest inhibitory effect on the enzyme. IC50 of aqueous extract of thyme Thymus vulgaris was equal to 29%.

Conclusion: Considering the effectiveness of plant extract compounds in in silico and in vitro studies, for supplemental studies, the effect of these plant compounds can be analyzed in vivo conditions.

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Background:  Diabetes mellitus is a group of metabolic disorders that are associated with elevated blood glucose levels due to impaired insulin secretion, insulin function, or both. alpha-glucosidase is a key enzyme in hydrolyzing carbohydrates and raising blood sugar levels. This study aimed to investigate the bioinformatics of inhibition of the alpha-glucosidase enzyme by the main constituents of Salvia officinalis.
Methods: This research was done by descriptive-analytical method. To study how the compounds interact and the amount of binding energy in the active site of the enzyme, the three-dimensional structure of the compounds and proteins were obtained from PubChem and PDB database, respectively. After energy optimization by Hyperchem software, docking studies were performed by AutoDock 4.2 software and the Swiss ADME server was used to obtain Lipinski parameters and physical and chemical properties of the compounds.
Results: The studied compounds were similar to the two positive control compounds, Voglibose and miglitol, in terms of binding energy and how they interact. The best docking results are related to the camphor . In fact, this compound with the most negative binding energy level (-3.95 Kcal / mol) has a greater tendency to bind to key amino acids in the active site of the alpha glucosidase enzyme.
Conclusion: Due to the appropriate interactions of Salvia officinalis.compounds with enzymes, after confirming the results in vitro and in vivo, this plant can be used as a suitable drug candidate in the treatment of diabetes.