Browse > Article
http://dx.doi.org/10.13160/ricns.2015.8.3.209

Molecular Docking Study of Naturally-derived Neuraminidase Inhibitors Isolated from Phellinus Baumii  

Babu, Sathya (Department of Bioinformatics, School of Bioengineering, SRM University)
Publication Information
Journal of Integrative Natural Science / v.8, no.3, 2015 , pp. 209-213 More about this Journal
Abstract
Influenza A virus (H1N1) causes and spreads infectious diseases and becomes a major health threat in humans. Among the subtypes of influenza virus, neuraminidase (NA) plays an important role in viral life cycle and becomes an attractive therapeutic target. Currently two NA inhibitors namely Zanamivir and Oseltamivir are available for treating infectious diseases. Recently five naturally derived polyphenols extracted from Phellinus baumii was reported as inhibitors against NA. Molecular docking is powerful tool in computer aided drug designing which aids in exploring and elucidating the properties of the molecules from their 3D structure. Hence, in the present study, molecular docking was carried out on reported polyphenols isolated from ethanolic extract of fruiting bodies of Phellinus baumii. The objective of this work was to study the interaction and to propose the binding mode of these compounds within the binding site of H1N1 neuraminidase. The results showed these compounds had better binding energy and H-bond interactions with the important active site residues of the receptor which authenticate these compounds contributes to inhibitory activity of neuraminidase to treat influenza infection.
Keywords
H1N1 Neuraminidase; Polyphenols; Molecular Docking;
Citations & Related Records
연도 인용수 순위
  • Reference
1 J. S. Malik Peiris, L. L. M. Poon, and Y. Guan, "Emergence of a novel swine-origin influenza A virus (S-OIV) H1N1 virus in humans", J. Clin. Virol., Vol. 45, pp. 169-173, 2009.   DOI   ScienceOn
2 D. Gatherer, "The 2009 H1N1 influenza outbreak in its historical context", J. Clin. Virol., Vol. 45, pp. 174-178, 2009.   DOI   ScienceOn
3 H. Wan, H. Yang, D. A. Shore, R. J. Garten, L. Couzens, J. Gao, L. Jiang, P. J. Carney, J. Villanueva, J. Stevens, and M. C. Eichelberger, "Structural characterization of a protective epitope spanning A(H1N1)pdm09 influenza virus neuraminidase monomers", Nat. Commun., Vol. 6, 2015.
4 M. D. Anne Moscona, Neuraminidase inhibitors for influenza, New Engl. J. Med., Vol. 353, pp.1363-1373, 2005.   DOI   ScienceOn
5 L. V. Gubareva, L. Kaiser, and F. G. Hayden, "Inflenza virus neuraminidase inhibitor", Lancet, Vol. 355, pp. 827-835, 2000.   DOI   ScienceOn
6 K. G. Nicholson, J. M. Wood, and M. Zambon, "Influenza", Lancet, Vol. 362, pp. 1733-1745, 2003.   DOI   ScienceOn
7 B. S. Hwang, I. K. Lee, H. J. Choi, and B. S. Yun, "Anti-influenza activities of polyphenols from the medicinal mushroom Phellinus baumii", Bioorg. Med. Chem. Lett., Vol. 25, pp. 3256-3260, 2015.   DOI   ScienceOn
8 D. Seeliger and B. L. de Groot, "Ligand docking and binding site analysis with PyMOL and Autodock/Vina", J. Comput. Aid. Mol. Des., vol. 24, pp. 417-422, 2010.   DOI   ScienceOn
9 R. Wang, Y. Lu, and S. Wang, "Comparative evaluation of 11 scoring functions for molecular docking", J. Med. Chem., Vol. 46, pp. 2287-2303, 2003.   DOI   ScienceOn
10 H. L. Yen, E. Hoffmann, G. Taylor, C. Scholtissek, A. S. Monto, R. G. Webster, and E. A. Govorkova, "Importance of Neuraminidase Active-Site Residues to the Neuraminidase Inhibitor Resistance of Influenza Viruses", J. Virol., Vol. 80, pp. 8787-8795, 2006.   DOI   ScienceOn
11 M. Umamaheswari, A. Madeswaran, K. Asokkumar, T. Sivashanmugam, V. Subhadradevi, and P. Jagannath, "Discovery of potential xanthine oxidase inhibitors using in silico docking studies". Der Pharma Chemica, Vol. 3, pp. 240-247, 2011.
12 M. K. Paul and A. K. Mukhopadhyay, "Tyrosine kinase - Role and significance in cancer", Int. J. Med. Sci., Vol. 1, pp. 101-115, 2004.