Display Settings:

Format

Send to:

Choose Destination
See comment in PubMed Commons below
Int J Mol Sci. 2012;13(4):4496-507. doi: 10.3390/ijms13044496. Epub 2012 Apr 10.

Combining Molecular Docking and Molecular Dynamics to Predict the Binding Modes of Flavonoid Derivatives with the Neuraminidase of the 2009 H1N1 Influenza A Virus.

Author information

  • 1Department of Electrical Engineering, National Taiwan University, Taipei 10617, Taiwan; E-Mail: fcchong931@hotmail.com.

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.

KEYWORDS:

H1N1; molecular docking; molecular dynamics; neuraminidase

PMID:
22605992
[PubMed]
PMCID:
PMC3344228
Free PMC Article

Images from this publication.See all images (3)Free text

Figure 3
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for Multidisciplinary Digital Publishing Institute (MDPI) Icon for PubMed Central
    Loading ...
    Write to the Help Desk