Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus
Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus
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禽流感H5N1病毒神经氨酸酶对奥司他韦耐药的分子动力学模拟
DOI：
10.1007/s00894-010-0757-x
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发表时间：
2011-03
影响因子：
2.2
通讯作者：
王宇明
中科院分区：
文献类型：
--
作者：
王宇明
禽流感病毒H5N1的爆发引起了全球关注，因为它具有很高的毒力和突变率。尽管两种类别的抗病毒药物，M2离子通道蛋白抑制剂和神经氨酸酶抑制剂有望很重要I
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.τ2 andτ3 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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通讯作者：
Vajda, Sandor
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G. Ada;G. Tannock;A. Hampson
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通讯作者：
Kollman, P