Publications (2)1.27 Total impact
Article: Docking study on chlorogenic acid as a potential H5N1 influenza A virus neuraminidase inhibitor[show abstract] [hide abstract]
ABSTRACT: 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 −9.27kcal/mol, respectively, which is lower than those of H5N1 NA–oseltamivir complex (−7.13 and −6.39kcal/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. KeywordsChlorogenic acid–H5N1 neuraminidase–DockingMedicinal Chemistry Research 04/2012; 20(5):554-557. · 1.27 Impact Factor
Article: [Design, synthesis and activity of a new type of influenza virus N1 neuraminidase inhibitors].[show abstract] [hide abstract]
ABSTRACT: In this study, the "150-cavity", next to the H5N1 influenza virus neuraminidase activity site, has been used as the target to design and synthesize a structural analogue of chlorogenic acid, N-caffeoyl-GABA, using the flexible docking simulation. The docking study showed that the N-caffeoyl-GABA could be inserted into the "150-cavity" and combined with the Arg156 side chain by hydrogen bond. The best binding free energy of H5N1 NA-N-caffeoyl-GABA complex was -7.70 kcal mol(-1), equivalent that of the NA-oseltamivir. At the same time, using the H5N1 pseudotyping virus-based NA inhibitors screening model, we determined the inhibitory effect of oseltamivir, chlorogenic acid and N-caffeoyl-GABA on the NA. Compared with chlorogenic acid, N-caffeoyl-GABA significantly enhanced the inhibitory effect on NA, but less than oseltamivir. This study showed that the "150-cavity" could possibly be used as a new neuraminidase inhibitors target, and provided a path for the development of new neuraminidase inhibitors.Yao xue xue bao = Acta pharmaceutica Sinica 11/2011; 46(11):1344-8.