title: Susceptibility of antiviral drugs against 2009 influenza A (H1N1) virus.
abstract: The recent outbreak of the novel strain of influenza A (H1N1) virus has raised a global concern of the future risk of a pandemic. To understand at the molecular level how this new H1N1 virus can be inhibited by the current anti-influenza drugs and which of these drugs it is likely to already be resistant to, homology modeling and MD simulations have been applied on the H1N1 neuraminidase complexed with oseltamivir, and the M2-channel with adamantanes bound. The H1N1 virus was predicted to be susceptible to oseltamivir, with all important interactions with the binding residues being well conserved. In contrast, adamantanes are not predicted to be able to inhibit the M2 function and have completely lost their binding with the M2 residues. This is mainly due to the fact that the M2 transmembrane of the new H1N1 strain contains the S31N mutation which is known to confer resistance to adamantanes.
authors.affiliation: Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand.
authors.forename: Thanyada
authors.initials: T
authors.lastname: Rungrotmongkol
authors.forename: Pathumwadee
authors.initials: P
authors.lastname: Intharathep
authors.forename: Maturos
authors.initials: M
authors.lastname: Malaisree
authors.forename: Nadtanet
authors.initials: N
authors.lastname: Nunthaboot
authors.forename: Nopphorn
authors.initials: N
authors.lastname: Kaiyawet
authors.forename: Pornthep
authors.initials: P
authors.lastname: Sompornpisut
authors.forename: Sanchai
authors.initials: S
authors.lastname: Payungporn
authors.forename: Yong
authors.initials: Y
authors.lastname: Poovorawan
authors.forename: Supot
authors.initials: S
authors.lastname: Hannongbua
mesh_terms: D000218:Adamantane / Q000031:analogs & derivatives* / Q000494:pharmacology / Q000627:therapeutic use; D000998:Antiviral Agents / Q000494:pharmacology* / Q000627:therapeutic use; D024882:Drug Resistance, Viral / Q000235:genetics*; D006801:Humans; D053118:Influenza A Virus, H1N1 Subtype / Q000187:drug effects* / Q000235:genetics; D007251:Influenza, Human / Q000453:epidemiology* / Q000821:virology*; D009154:Mutation; D009439:Neuraminidase / Q000037:antagonists & inhibitors / Q000235:genetics; D053139:Oseltamivir / Q000494:pharmacology* / Q000627:therapeutic use; D014763:Viral Matrix Proteins / Q000037:antagonists & inhibitors / Q000235:genetics; D000086082:Viroporin Proteins
chemical_list: D000218:Adamantane; D000998:Antiviral Agents; D009439:Neuraminidase; D053139:Oseltamivir; D014763:Viral Matrix Proteins; C488937:M2 protein, Influenza A virus; D000086082:Viroporin Proteins