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Lead Screening for CXCR4 of the Human HIV Infection Receptor Inhibited by Traditional Chinese Medicine

The acquired immunodeficiency syndrome (AIDS) is a serious worldwide disease caused by the human immunodeficiency virus (HIV) infection. Recent research has pointed out that the G protein-coupled chemokine receptor CXCR4 and the coreceptor C-C chemokine receptor type 5 (CCR5) are important targets f...

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Autores principales: Hung, Tzu-Chieh, Lee, Wen-Yuan, Chen, Kuen-Bao, Chen, Calvin Yu-Chian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi Publishing Corporation 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4066726/
https://www.ncbi.nlm.nih.gov/pubmed/24999477
http://dx.doi.org/10.1155/2014/809816
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author Hung, Tzu-Chieh
Lee, Wen-Yuan
Chen, Kuen-Bao
Chen, Calvin Yu-Chian
author_facet Hung, Tzu-Chieh
Lee, Wen-Yuan
Chen, Kuen-Bao
Chen, Calvin Yu-Chian
author_sort Hung, Tzu-Chieh
collection PubMed
description The acquired immunodeficiency syndrome (AIDS) is a serious worldwide disease caused by the human immunodeficiency virus (HIV) infection. Recent research has pointed out that the G protein-coupled chemokine receptor CXCR4 and the coreceptor C-C chemokine receptor type 5 (CCR5) are important targets for HIV infection. The traditional Chinese medicine (TCM) database has been screened for candidate compounds by simulating molecular docking and molecular dynamics against HIV. Saussureamine C, 5-hydroxy-L-tryptophan, and diiodotyrosine are selected based on the highest docking score. The molecular dynamics is helpful in the analysis and detection of protein-ligand interactions. According to the analysis of docking poses, hydrophobic interactions, hydrogen bond variations, and the comparison of the effect on CXCR4 and CCR5, these results indicate Saussureamine C may have better effect on these two receptors. But for some considerations, diiodotyrosine could make the largest variation and may have some efficacy contrary to expectations.
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spelling pubmed-40667262014-07-06 Lead Screening for CXCR4 of the Human HIV Infection Receptor Inhibited by Traditional Chinese Medicine Hung, Tzu-Chieh Lee, Wen-Yuan Chen, Kuen-Bao Chen, Calvin Yu-Chian Biomed Res Int Research Article The acquired immunodeficiency syndrome (AIDS) is a serious worldwide disease caused by the human immunodeficiency virus (HIV) infection. Recent research has pointed out that the G protein-coupled chemokine receptor CXCR4 and the coreceptor C-C chemokine receptor type 5 (CCR5) are important targets for HIV infection. The traditional Chinese medicine (TCM) database has been screened for candidate compounds by simulating molecular docking and molecular dynamics against HIV. Saussureamine C, 5-hydroxy-L-tryptophan, and diiodotyrosine are selected based on the highest docking score. The molecular dynamics is helpful in the analysis and detection of protein-ligand interactions. According to the analysis of docking poses, hydrophobic interactions, hydrogen bond variations, and the comparison of the effect on CXCR4 and CCR5, these results indicate Saussureamine C may have better effect on these two receptors. But for some considerations, diiodotyrosine could make the largest variation and may have some efficacy contrary to expectations. Hindawi Publishing Corporation 2014 2014-06-05 /pmc/articles/PMC4066726/ /pubmed/24999477 http://dx.doi.org/10.1155/2014/809816 Text en Copyright © 2014 Tzu-Chieh Hung et al. https://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Hung, Tzu-Chieh
Lee, Wen-Yuan
Chen, Kuen-Bao
Chen, Calvin Yu-Chian
Lead Screening for CXCR4 of the Human HIV Infection Receptor Inhibited by Traditional Chinese Medicine
title Lead Screening for CXCR4 of the Human HIV Infection Receptor Inhibited by Traditional Chinese Medicine
title_full Lead Screening for CXCR4 of the Human HIV Infection Receptor Inhibited by Traditional Chinese Medicine
title_fullStr Lead Screening for CXCR4 of the Human HIV Infection Receptor Inhibited by Traditional Chinese Medicine
title_full_unstemmed Lead Screening for CXCR4 of the Human HIV Infection Receptor Inhibited by Traditional Chinese Medicine
title_short Lead Screening for CXCR4 of the Human HIV Infection Receptor Inhibited by Traditional Chinese Medicine
title_sort lead screening for cxcr4 of the human hiv infection receptor inhibited by traditional chinese medicine
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4066726/
https://www.ncbi.nlm.nih.gov/pubmed/24999477
http://dx.doi.org/10.1155/2014/809816
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