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Journal of Biomedicine and Biotechnology
Volume 2012 (2012), Article ID 714623, 7 pages
http://dx.doi.org/10.1155/2012/714623
Research Article

In Silico Biology of H1N1: Molecular Modelling of Novel Receptors and Docking Studies of Inhibitors to Reveal New Insight in Flu Treatment

1Hi-Tech Research & Development Centre, Konark Institute of Science and Technology, Techno Park, Jatni, Bhubaneswar, Odisha, PIN-752050, India
2Centre of Biotechnology, Siksha O Anusandhan University, Bhubaneswar, Odisha, PIN-751030, India
3Department of Translational Research & Technology Development, Institute of Life Sciences, Nalco Square, Bhubaneswar, Odisha, PIN-751023, India

Received 12 March 2012; Revised 16 May 2012; Accepted 11 June 2012

Academic Editor: Nick V. Grishin

Copyright © 2012 Deepak Kumar Behera et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Influenza is an infectious disease caused by RNA viruses of the family Orthomyxoviridae. The new influenza H1N1 viral stain has emerged by the genetic combination of genes from human, pig, and bird’s H1N1 virus. The influenza virus is roughly spherical and is enveloped by a lipid membrane. There are two glycoproteins in this lipid membrane; namely, hemagglutinin (HA) which helps in attachment of the viral strain on the host cell surface and neuraminidase (NA) that is responsible for initiation of viral infection. We have developed homology models of both Hemagglutinin and Neuraminidase receptors from H1N1 strains in eastern India. The docking studies of B-Sialic acid and O-Sialic acid in the optimized and energy-minimized homology models show important H-bonding interactions with ALA142, ASP230, GLN231, GLU232, and THR141. This information can be used for structure-based and pharmacophore-based new drug design. We have also calculated ADME properties (Human Oral Absorption (HOA) and % HOA) for Oseltamivir which have been subject of debate for long.