Volume 20, Issue 3 (2-2021)
ijdld 2021, 20(3): 200-209 |
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Sadeghi M, Miroliaei M. BIOINFORMATICS EVALUATION OF T.FOENUM ACTIVE COMPOUNDS IN SUPPRESSION OF Α-GLUCOSIDASE ENZYME. ijdld 2021; 20 (3) :200-209
URL: http://ijdld.tums.ac.ir/article-1-6000-en.html
URL: http://ijdld.tums.ac.ir/article-1-6000-en.html
1- Department of Cell and Molecular Biology & Microbiology, University of Isfahan, Isfahan, Iran , mo.sadeghi@sci.ui.ac.ir
2- Department of Cell and Molecular Biology & Microbiology, University of Isfahan, Isfahan, Iran
2- Department of Cell and Molecular Biology & Microbiology, University of Isfahan, Isfahan, Iran
Abstract: (1495 Views)
Background: Diabetes mellitus is a metabolic syndrome characterized by elevated blood glucose. The α-glucosidase enzymes that are found in the small intestine are responsible for the hydrolysis of carbohydrates. The aim of this study was to Bioinformatics evaluation of T.foenum active compounds in suppression of α-glucosidase enzyme.
Methods: This study was a descriptive-analytical method. For this purpose, the compounds separation of Trigonella foenum were first downloaded from PubChem database and then the α-glucosidase enzyme file was obtained from PDB database. The toxicity class of compounds and the Lipinski rules were predicted by Toxtree & Protox II and the Swiss ADME server, respectively. Finally, molecular docking and enzyme interaction with the compounds in Trigonella foenumwere performed by AutoDock Tools 1.5.6 and Molegro Virtual Docker 6.0. Interaction results were also analyzed using Discovery Studio 3.5 & Ligplot 2.1 software.
Results: The results indicated that all selected of compounds in Trigonella foenumwere in follow with Lipinski's rules, proper binding energy, and lack of toxicity were appropriate options for α-glucosidase inhibition. But among these compounds, Vitexin had the lowest binding energy and the most inhibitory effect on the α-glucosidase enzyme, with -4.8 kcal/mol. These compounds also had lower binding energy than standard inhibitor (Voglibose).
Conclusion: From the results of this study, it can be concluded that among the most important compounds in Trigonella foenum, the Vitexin compound power inhibitor that due to more hydrogen and hydrophobic interactions with the α-glucosidase enzyme active site.
Methods: This study was a descriptive-analytical method. For this purpose, the compounds separation of Trigonella foenum were first downloaded from PubChem database and then the α-glucosidase enzyme file was obtained from PDB database. The toxicity class of compounds and the Lipinski rules were predicted by Toxtree & Protox II and the Swiss ADME server, respectively. Finally, molecular docking and enzyme interaction with the compounds in Trigonella foenumwere performed by AutoDock Tools 1.5.6 and Molegro Virtual Docker 6.0. Interaction results were also analyzed using Discovery Studio 3.5 & Ligplot 2.1 software.
Results: The results indicated that all selected of compounds in Trigonella foenumwere in follow with Lipinski's rules, proper binding energy, and lack of toxicity were appropriate options for α-glucosidase inhibition. But among these compounds, Vitexin had the lowest binding energy and the most inhibitory effect on the α-glucosidase enzyme, with -4.8 kcal/mol. These compounds also had lower binding energy than standard inhibitor (Voglibose).
Conclusion: From the results of this study, it can be concluded that among the most important compounds in Trigonella foenum, the Vitexin compound power inhibitor that due to more hydrogen and hydrophobic interactions with the α-glucosidase enzyme active site.
Type of Study: Research |
Subject:
Special
Received: 2020/11/15 | Accepted: 2021/04/11 | Published: 2021/02/28
Received: 2020/11/15 | Accepted: 2021/04/11 | Published: 2021/02/28
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