Docking study on chlorogenic acid as a potential H5N1 influenza A virus neuraminidase inhibitor

被引：33

作者：

Luo, Hua-Jun ^{[1
]}

Wang, Jun-Zhi ^{[1
]}

Chen, Jian-Feng ^{[1
]}

Zou, Kun ^{[1
]}

机构：

[1] China Three Gorges Univ, Coll Chem & Life Sci, Hubei Key Lab Nat Prod Res & Dev, Yichang 443002, Hubei, Peoples R China

来源：

MEDICINAL CHEMISTRY RESEARCH | 2011年 / 20卷 / 05期

基金：

中国国家自然科学基金;

关键词：

Chlorogenic acid; H5N1; neuraminidase; Docking; CAFFEIC ACID; OSELTAMIVIR;

D O I：

10.1007/s00044-010-9336-z

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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.

引用

页码：554 / 557

页数：4

共 23 条

[1] Antibacterial activity of coffee extracts and selected coffee chemical compounds against enterobacteria [J].