lead screening for cxcr4 of the human hiv infection receptor inhibited by traditional chinese medicine
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2014
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Abstract
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.
| Reference Key |
hung2014biomedlead
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|---|---|
| Authors | ;Tzu-Chieh Hung;Wen-Yuan Lee;Kuen-Bao Chen;Calvin Yu-Chian Chen |
| Journal | spectrochimica acta - part a: molecular and biomolecular spectroscopy |
| Year | 2014 |
| DOI |
10.1155/2014/809816
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