期刊
JOURNAL OF MOLECULAR MODELING
卷 17, 期 3, 页码 587-592出版社
SPRINGER
DOI: 10.1007/s00894-010-0757-x
关键词
Influenza virus; Molecular dynamics simulations; Neuraminidase; Oseltamivir
类别
资金
- National Natural Science Foundation of China [60873103]
- Natural Science Foundation of China [30830090]
- Program for New Century Excellent Talents in University [NCET-06-0780]
- Visitorg Scholar Foundation of Key Laboratory of Biorheological Science and Technology [2009BST03]
The outbreak of avian influenza virus H5N1 has raised a global concern because of its high virulence and mutation rate. Although two classes of antiviral drugs, M2 ion channel protein inhibitors and neuraminidase inhibitors, are expected to be important in controlling the early stages of a potential pandemic. Different strains of influenza viruses have differing degrees of resistance against the antivirals. In order to analyze the detailed information on the viral resistance, molecular dynamics simulations were carried out for the neuraminidase (NA) complex with oseltamivir. The carboxylate of Glu276 of H252Y NA faces toward the O-ethyl-propyl group of oesltamivir, Glu276 of wild-type NA adopts a conformation pointing away from the oesltamivir. tau 2 and tau 3 torsional angles fluctuation of the oesltamivir are relatively high for the H252Y mutant NA complex. In addition, there are fewer hydrogen bonds between the oesltamivir and H252Y mutation NA. The results show that H252Y mutation NA has high resistance against the drug.
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