Docking assay of small molecule antivirals to p7 of HCV

Leon Bichmann, Yi Ting Wang, Wolfgang B. Fischer*

*此作品的通信作者

研究成果: Article同行評審

22 引文 斯高帕斯(Scopus)

摘要

Protein p7 of HCV is a 63 amino acid channel forming membrane protein essential for the progression of viral infection. With this momentousness, p7 emerges as an important target for antiviral therapy. A series of small molecule drugs, such as amantadine, rimantadine, amiloride, hexamethylene amiloride, NN-DNJ and BIT225 have been found to affect the channel activity. These compounds are docked against monomeric and hexameric structures of p7 taken at various time steps from a molecular dynamics simulation of the protein embedded in a hydrated lipid bilayer. The energetics of binding identifies the guanidine based ligands as the most potent ligands. The adamantanes and NN-DNJ show weaker binding energies. The lowest energy poses are those at the site of the loop region for the monomer and hexamer. For the latter, the poses show a tendency of the ligand to face the lumen of the pore. The mode of binding is that of a balance between hydrophobic interactions and hydrogen bond formation with backbone atoms of the protein.

原文English
頁(從 - 到)308-317
頁數10
期刊Computational Biology and Chemistry
53
發行號PB
DOIs
出版狀態Published - 12月 2014

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