title: Combining molecular docking and molecular dynamics to predict the binding modes of flavonoid derivatives with the neuraminidase of the 2009 H1N1 influenza A virus.
abstract: Control of flavonoid derivatives inhibitors release through the inhibition of neuraminidase has been identified as a potential target for the treatment of H1N1 influenza disease. We have employed molecular dynamics simulation techniques to optimize the 2009 H1N1 influenza neuraminidase X-ray crystal structure. Molecular docking of the compounds revealed the possible binding mode. Our molecular dynamics simulations combined with the solvated interaction energies technique was applied to predict the docking models of the inhibitors in the binding pocket of the H1N1 influenza neuraminidase. In the simulations, the correlation of the predicted and experimental binding free energies of all 20 flavonoid derivatives inhibitors is satisfactory, as indicated by R(2) = 0.75.
authors.affiliation: Department of Electrical Engineering, National Taiwan University, Taipei 10617, Taiwan.|Department of Research and Development, BroadMaster Biotech Co., Ltd.: 7F., No.168-2, Liancheng Rd., Zhonghe Dist., New Taipei City 23553, Taiwan.
authors.forename: Shih-Jen
authors.initials: SJ
authors.lastname: Lu
authors.affiliation: Department of Electrical Engineering, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Fok-Ching
authors.initials: FC
authors.lastname: Chong
mesh_terms: D000998:Antiviral Agents / Q000378:metabolism* / Q000494:pharmacology; D018360:Crystallography, X-Ray; D004791:Enzyme Inhibitors / Q000378:metabolism / Q000494:pharmacology; D005419:Flavonoids / Q000378:metabolism* / Q000494:pharmacology; D006801:Humans; D053118:Influenza A Virus, H1N1 Subtype / Q000235:genetics / Q000378:metabolism*; D007251:Influenza, Human / Q000188:drug therapy* / Q000453:epidemiology; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D009439:Neuraminidase / Q000037:antagonists & inhibitors / Q000378:metabolism* / Q000648:ultrastructure; D058873:Pandemics; D011485:Protein Binding
chemical_list: D000998:Antiviral Agents; D004791:Enzyme Inhibitors; D005419:Flavonoids; D009439:Neuraminidase