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Lead screening for CXCR4 of the human HIV infection receptor inhibited by traditional Chinese medicine.

Hung TC, Lee WY, Chen KB, Chen CY - Biomed Res Int (2014)

Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan.

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.

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Related in: MedlinePlus

The docking poses of ligands. (a) The crystal structure of CXCR4 and the docking site, (b) IT1t, (c) Saussureamine C, (d) 5-hydroxy-L-tryptophan, and (e) diiodotyrosine.
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fig4: The docking poses of ligands. (a) The crystal structure of CXCR4 and the docking site, (b) IT1t, (c) Saussureamine C, (d) 5-hydroxy-L-tryptophan, and (e) diiodotyrosine.

Mentions: The structures of the candidate compounds and control were screened from TCM database (Figure 3). Then, the docking poses, the docking site, and the amino acid neighbors by ligands are presented (Figure 4). From this result, we observe that Asp97 and Asp187 are defined as the amino acids that can interact with all the selected ligands; thus, these amino acids may play important roles in target function of CXCR4.


Lead screening for CXCR4 of the human HIV infection receptor inhibited by traditional Chinese medicine.

Hung TC, Lee WY, Chen KB, Chen CY - Biomed Res Int (2014)

The docking poses of ligands. (a) The crystal structure of CXCR4 and the docking site, (b) IT1t, (c) Saussureamine C, (d) 5-hydroxy-L-tryptophan, and (e) diiodotyrosine.
© Copyright Policy - open-access
Related In: Results  -  Collection

Show All Figures
getmorefigures.php?uid=PMC4066726&req=5

fig4: The docking poses of ligands. (a) The crystal structure of CXCR4 and the docking site, (b) IT1t, (c) Saussureamine C, (d) 5-hydroxy-L-tryptophan, and (e) diiodotyrosine.
Mentions: The structures of the candidate compounds and control were screened from TCM database (Figure 3). Then, the docking poses, the docking site, and the amino acid neighbors by ligands are presented (Figure 4). From this result, we observe that Asp97 and Asp187 are defined as the amino acids that can interact with all the selected ligands; thus, these amino acids may play important roles in target function of CXCR4.

Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan.

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.

Show MeSH
Related in: MedlinePlus