郑州大学学报（医学版）2011，Vol.46Issue(5)：711-714,4.
H1N1流感病毒D151G突变株对奥司他韦的抗药性研究及药物筛选
Drug resistance of mutation D151 G of H1 N1 influenza virus to oseltamivir and drug screening
摘要
Abstract
Aim:To observe whether mutation D151G of H1N1 influenza virus exhibits drug resistance to oseltamivir and select compounds to which mutation D151G of HIM influenza virus is sensitive. Methods:Molecular dynamics simulation and MM-GBSA methods were performed to judge the resistance of mutation D1S1G of H1N1 influenza virus to oseltamivir; molecular docking software Autodock was applied to select some compounds from ZINC database, which had higher affinity to D151G mutated neuraminidase than oseltamivir. Results: The binding energy of D151G mutated neuraminidase to oseltamivir decreased by -4.61 keal/mol with respect to wild-type complex. The binding energies of five compounds and oseltamivir to D151G mutated neuraminidase were -7.56, -7.71, -7.88, -7.89, -9.09 and -7.21 kcal/mol,respectively. Conclusion; Mutation D151G of H1N1 influenza virus exhibits drug resistance to oseltamivir. 4-[ l-( 1-adaman-tyloxycarbonyl) ethylamino] -3-amino-4-oxo-butanoic acid has highest affinity to D1S1G mutated neuraminidase among five candidate compounds.关键词
H1N1流感病毒/奥司他韦/神经氨酸酶/分子对接/药物筛选Key words
H1N1 influenza virus /oseltamivir/neuraminidase/ molecular docking/ drug screening分类
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石会娜,栗海波,刘伟..H1N1流感病毒D151G突变株对奥司他韦的抗药性研究及药物筛选[J].郑州大学学报（医学版）,2011,46(5):711-714,4.
