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- Title
Insights from QM/MM Modeling the 3D Structure of the 2009 H1N1 Influenza A Virus Neuraminidase and Its Binding Interactions with Antiviral Drugs.
- Authors
Wang, Yeng‐Tseng; Chen, Yu‐Ching
- Abstract
Control of drug release through the inhibition of neuraminidase-1 has been identified as a potential target for the treatment of H1N1 influenza; however, the drug binding mode of neuraminidase is not yet completely understood. In this work, we propose a model for a neuraminidase-1 complex based on four known X-ray structures of drug/neuraminidase-1 complexes. Specifically, H1N1 neuraminidase-1 complexed with 4 drugs (zanamivir, laninamivir, laninamivir octanoate and oseltamivir) was first investigated using a combined quantum mechanical and molecular mechanical (QM/MM) approach. Based on these structures, a model for the H1N1 neuraminidase-1 complex was proposed and simulated using the same computational protocol. Implications to drug/H1N1 neuraminidase-1 binding modes are discussed. From our simulations, the predicted binding free energies of the four drugs are in good agreement with the experimental results, with the correlation coefficient being 0.84.
- Subjects
INFLUENZA A virus, H1N1 subtype; INFLUENZA A virus; BINDING sites; NEURAMINIDASE; ANTIVIRAL agents
- Publication
Molecular Informatics, 2014, Vol 33, Issue 3, p240
- ISSN
1868-1743
- Publication type
Article
- DOI
10.1002/minf.201300117