Ontology highlight
ABSTRACT:
SUBMITTER: Lu SJ
PROVIDER: S-EPMC3344228 | biostudies-literature | 2012
REPOSITORIES: biostudies-literature
International journal of molecular sciences 20120410 4
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 t ...[more]