title: In silico biology of H1N1: molecular modelling of novel receptors and docking studies of inhibitors to reveal new insight in flu treatment.
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.
authors.affiliation: Hi-Tech Research & Development Centre, Konark Institute of Science and Technology, Techno Park, Jatni, Bhubaneswar, Odisha, PIN-752050, India.
authors.forename: Deepak Kumar
authors.initials: DK
authors.lastname: Behera
authors.forename: Pabitra Mohan
authors.initials: PM
authors.lastname: Behera
authors.forename: Laxmikanta
authors.initials: L
authors.lastname: Acharya
authors.forename: Anshuman
authors.initials: A
authors.lastname: Dixit
authors.forename: Payodhar
authors.initials: P
authors.lastname: Padhi
mesh_terms: D000998:Antiviral Agents / Q000494:pharmacology* / Q000627:therapeutic use; D019295:Computational Biology / Q000379:methods*; D004791:Enzyme Inhibitors / Q000494:pharmacology / Q000627:therapeutic use; D006801:Humans; D006860:Hydrogen Bonding; D053118:Influenza A Virus, H1N1 Subtype / Q000187:drug effects* / Q000235:genetics*; D007251:Influenza, Human / Q000188:drug therapy* / Q000235:genetics / Q000821:virology; D062105:Molecular Docking Simulation; D019158:N-Acetylneuraminic Acid / Q000378:metabolism; D009439:Neuraminidase / Q000037:antagonists & inhibitors / Q000235:genetics; D053139:Oseltamivir / Q000494:pharmacology / Q000627:therapeutic use; D011991:Receptors, Virus / Q000737:chemistry* / Q000378:metabolism
chemical_list: D000998:Antiviral Agents; D004791:Enzyme Inhibitors; D011991:Receptors, Virus; D053139:Oseltamivir; D009439:Neuraminidase; D019158:N-Acetylneuraminic Acid