title: Computational studies of pandemic 1918 and 2009 H1N1 hemagglutinins bound to avian and human receptor analogs.
abstract: The purpose of this work was to study the binding properties of two pandemic influenza A virus 1918 H1N1 (SC1918) and 2009 H1N1 (CA09) hemagglutinin (HA) with avian and human receptors. The quantum chemical calculations have been performed to analyze the interactions of 130 loop, 190 helix, 220 loop region, and conserved residues 95,145,153-155, of pandemic viruses' HA with sialo-trisaccharide receptor of avian and human using density functional theory. The HA's residues Tyr 95, Ala 138, Gln 191, Arg 220, and Asp 225 from the above regions have stronger interaction with avian receptor. The residues Thr 136, Trp 153, His 183, and Asp 190 of HA are important and play a significant role to bind with human receptor. The residues Tyr 95, Ala 138, Lys 145, Trp 153, Gln 192, and Gln 226 of HA of CA09 virus have found more interaction energies with human than avian receptors. Due to mutations in the active residues of HA of CA09 virus comparing with SC1918, the binding capabilities of HA with human have been increased. The molecular dynamics simulation was made to understand the different dynamical properties of HA and molecular interactions between HA of these two viruses with sialo-trisaccharide receptors of avian and human receptors. The interaction energy of HA of CA09 virus with human receptor decreases due to the human receptor far away from conserved residue region of HA protein. This reveals that the conserved residues particularly Lys 145 play major contribution to interaction with human receptor in HA of CA09 virus.
authors.affiliation: a Department of Physics , Bharathiar University , Coimbatore 641 046 , India.
authors.forename: S
authors.initials: S
authors.lastname: Kannan
authors.affiliation: a Department of Physics , Bharathiar University , Coimbatore 641 046 , India.
authors.forename: P
authors.initials: P
authors.lastname: Kolandaivel
mesh_terms: D000818:Animals; D001717:Birds / Q000378:metabolism*; D003198:Computer Simulation; D019267:Hemagglutinin Glycoproteins, Influenza Virus / Q000737:chemistry* / Q000378:metabolism*; D006801:Humans; D006860:Hydrogen Bonding; D053118:Influenza A Virus, H1N1 Subtype / Q000737:chemistry* / Q000378:metabolism*; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D058873:Pandemics; D011485:Protein Binding; D017433:Protein Structure, Secondary; D011789:Quantum Theory; D011991:Receptors, Virus / Q000737:chemistry / Q000378:metabolism*; D013816:Thermodynamics
chemical_list: D019267:Hemagglutinin Glycoproteins, Influenza Virus; D011991:Receptors, Virus
keywords: Hemagglutinin; density functional theory; interaction energy; molecular docking; molecular dynamic simulation; quantum chemical calculations