Medicinal Chemistry Research

, Volume 20, Issue 5, pp 554–557

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

  • Hua-Jun Luo
  • Jun-Zhi Wang
  • Jian-Feng Chen
  • Kun Zou
Original Research

DOI: 10.1007/s00044-010-9336-z

Cite this article as:
Luo, HJ., Wang, JZ., Chen, JF. et al. Med Chem Res (2011) 20: 554. doi:10.1007/s00044-010-9336-z

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 −9.27 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.

Keywords

Chlorogenic acid H5N1 neuraminidase Docking 

Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  • Hua-Jun Luo
    • 1
  • Jun-Zhi Wang
    • 1
  • Jian-Feng Chen
    • 1
  • Kun Zou
    • 1
  1. 1.Hubei Key Laboratory of Natural Products Research and Development, College of Chemistry & Life ScienceChina Three Gorges UniversityYichangChina

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