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BioMed Research International
Volume 2014, Article ID 809816, 13 pages
Research Article

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

1Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan
2School of Medicine, College of Medicine, China Medical University, Taichung 40402, Taiwan
3Department of Neurosurgery, China Medical University Hospital, No. 2, Yude Road, North District, Taichung City 40447, Taiwan
4Department of Anesthesiology, China Medical University Hospital, Taichung 40447, Taiwan
5Research Center for Chinese Medicine & Acupuncture, China Medical University, Taichung 40402, Taiwan

Received 22 February 2014; Revised 5 March 2014; Accepted 5 March 2014; Published 5 June 2014

Academic Editor: Chung Y. Hsu

Copyright © 2014 Tzu-Chieh Hung et al. 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.


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.