Journal
MEDICINAL CHEMISTRY RESEARCH
Volume 20, Issue 5, Pages 554-557Publisher
SPRINGER BIRKHAUSER
DOI: 10.1007/s00044-010-9336-z
Keywords
Chlorogenic acid; H5N1 neuraminidase; Docking
Categories
Funding
- National Natural Science Foundation of China [30760213, 30870254, 30970296]
- Hubei Province Natural Science Foundation [2007ABC008]
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Docking simulation between chlorogenic acid and H5N1 influenza virus neuraminidase (NA) was performed and the binding free energies of the best pose and average for the best three different poses of H5N1 NA-chlorogenic acid complex are -9.71 and -9.27 kcal/mol, respectively, which is lower than those of H5N1 NA-oseltamivir complex (-7.13 and -6.39 kcal/mol) by using ArgusLab docking method. The hydrogen bonds could be formed between chlorogenic acid and the H5N1 NA amino acid residues Arg156 and Thr439. Arg152 from the 150-cavity makes polar contact with the -COOH group in chlorogenic acid. Chlorogenic acid could be a potential H5N1 influenza A virus NA inhibitor.
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