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An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn.
Herbal medicines have become strongly preferred treatment to reduce the negative impacts of diabetes mellitus (DM) and its severe complications due to lesser side effects and low cost. Recently, strong anti-hyperglycemic effect of Euphorbia thymifolia Linn. (E. thymifolia) on mice models has reporte...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer International Publishing
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4990526/ https://www.ncbi.nlm.nih.gov/pubmed/27588252 http://dx.doi.org/10.1186/s40064-016-2631-5 |
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author | Nguyen Vo, T. Hoang Tran, Ngan Nguyen, Dat Le, Ly |
author_facet | Nguyen Vo, T. Hoang Tran, Ngan Nguyen, Dat Le, Ly |
author_sort | Nguyen Vo, T. Hoang |
collection | PubMed |
description | Herbal medicines have become strongly preferred treatment to reduce the negative impacts of diabetes mellitus (DM) and its severe complications due to lesser side effects and low cost. Recently, strong anti-hyperglycemic effect of Euphorbia thymifolia Linn. (E. thymifolia) on mice models has reported but the action mechanism of its bioactive compounds has remained unknown. This study aimed to evaluate molecular interactions existing between various bioactive compounds in E. thymifolia and targeted proteins related to Type 2 DM. This process involved the molecular docking of 3D structures of those substances into 4 targeted proteins: 11-β hydroxysteroid dehydrogenase type 1, glutamine: fructose-6-phosphate amidotransferase, protein-tyrosine phosphatase 1B and mono-ADP-ribosyltransferase sirtuin-6. In the next step, LigandScout was applied to evaluate the bonds formed between 20 ligands and the binding sites of each targeted proteins. The results identified seven bioactive compounds with high binding affinity (<−8.0 kcal/mol) to all 4 targeted proteins including β-amyrine, taraxerol, 1-O-galloyl-β-d-glucose, corilagin, cosmosiin, quercetin-3-galactoside and quercitrin. The pharmacophore features were also explained in 2D figures which indicated hydrophobic interactions, hydrogen bond acceptors and hydrogen bond donors forming between carbonyl oxygen molecules of those ligands and active site residues of 4 targeted protein. [Figure: see text] |
format | Online Article Text |
id | pubmed-4990526 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | Springer International Publishing |
record_format | MEDLINE/PubMed |
spelling | pubmed-49905262016-09-01 An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn. Nguyen Vo, T. Hoang Tran, Ngan Nguyen, Dat Le, Ly Springerplus Research Herbal medicines have become strongly preferred treatment to reduce the negative impacts of diabetes mellitus (DM) and its severe complications due to lesser side effects and low cost. Recently, strong anti-hyperglycemic effect of Euphorbia thymifolia Linn. (E. thymifolia) on mice models has reported but the action mechanism of its bioactive compounds has remained unknown. This study aimed to evaluate molecular interactions existing between various bioactive compounds in E. thymifolia and targeted proteins related to Type 2 DM. This process involved the molecular docking of 3D structures of those substances into 4 targeted proteins: 11-β hydroxysteroid dehydrogenase type 1, glutamine: fructose-6-phosphate amidotransferase, protein-tyrosine phosphatase 1B and mono-ADP-ribosyltransferase sirtuin-6. In the next step, LigandScout was applied to evaluate the bonds formed between 20 ligands and the binding sites of each targeted proteins. The results identified seven bioactive compounds with high binding affinity (<−8.0 kcal/mol) to all 4 targeted proteins including β-amyrine, taraxerol, 1-O-galloyl-β-d-glucose, corilagin, cosmosiin, quercetin-3-galactoside and quercitrin. The pharmacophore features were also explained in 2D figures which indicated hydrophobic interactions, hydrogen bond acceptors and hydrogen bond donors forming between carbonyl oxygen molecules of those ligands and active site residues of 4 targeted protein. [Figure: see text] Springer International Publishing 2016-08-18 /pmc/articles/PMC4990526/ /pubmed/27588252 http://dx.doi.org/10.1186/s40064-016-2631-5 Text en © The Author(s) 2016 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. |
spellingShingle | Research Nguyen Vo, T. Hoang Tran, Ngan Nguyen, Dat Le, Ly An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn. |
title | An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn. |
title_full | An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn. |
title_fullStr | An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn. |
title_full_unstemmed | An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn. |
title_short | An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn. |
title_sort | in silico study on antidiabetic activity of bioactive compounds in euphorbia thymifolia linn. |
topic | Research |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4990526/ https://www.ncbi.nlm.nih.gov/pubmed/27588252 http://dx.doi.org/10.1186/s40064-016-2631-5 |
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