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- W1983141010 abstract "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." @default.
- W1983141010 created "2016-06-24" @default.
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- W1983141010 date "2014-12-01" @default.
- W1983141010 modified "2023-09-23" @default.
- W1983141010 title "Docking assay of small molecule antivirals to p7 of HCV" @default.
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- W1983141010 doi "https://doi.org/10.1016/j.compbiolchem.2014.11.001" @default.
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