Published in: 14th Conference on Biophysical Chemistry
COI code: CBC15_080
Paper Language: English
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Authors Bioinformatics study of the Effect of Thymus vulgaris on Alpha-Glucosidase Enzyme Inhibition for treating DiabetesSaeedeh Rahnama Falavarjani - Department of Biology, Faculty of Basic Sciences, Nourdanesh Institute of Higher Education, Meymeh, Isfahan, Iran
Azizeh Asadzadeh - PhD in Biochemistry, Department of Biology, Faculty of Basic Sciences, Nourdanesh Institute of Higher Education, Meymeh, Isfahan, Iran
Fatemeh Heidarian Naini - Department of Biology, Faculty of Basic Sciences, Nourdanesh Institute of Higher Education, Meymeh, Isfahan, Iran
Abstract: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.
Keywords:Alpha-glucosidase, Molecular docking, Inhibitor, Thymus vulgaris, Thymol
COI code: CBC15_080
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Rahnama Falavarjani, Saeedeh; Azizeh Asadzadeh & Fatemeh Heidarian Naini, 2018, Bioinformatics study of the Effect of Thymus vulgaris on Alpha-Glucosidase Enzyme Inhibition for treating Diabetes, 14th Conference on Biophysical Chemistry, گرگان, دانشگاه آزاد اسلامي واحد گرگان -انجمن بيوشيمي فيزيك ايران, https://www.civilica.com/Paper-CBC15-CBC15_080.htmlInside the text, wherever referred to or an achievement of this article is mentioned, after mentioning the article, inside the parental, the following specifications are written.
First Time: (Rahnama Falavarjani, Saeedeh; Azizeh Asadzadeh & Fatemeh Heidarian Naini, 2018)
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Paper No.: 82
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