物理化学学报2017，Vol.33Issue(3)：633-641,9.DOI:10.3866/PKU.WHXB201612052
禽流感病毒HA蛋白与人受体的分子对接
Molecular Docking of Human-Like Receptor to Hemagglutinins of Avian Influenza A Viruses
摘要
Abstract
Hemagglutinin (HA) is a glycoprotein located on the surface of the avian influenza A viruses.HA plays a key role in the infection process,binding to receptors on the host cell surface and mediating the fusion between viral and host endosomal membranes.In nature,influenza A virus undergoes continuous variation,particularly the amino acid sequence at the receptor binding site of HA.When the binding ability of HA variants towards human receptors becomes strong,influenza A virus can infect humans.To prevent the influenza A virus from infecting humans,proper assessments of the infectious risk posed are urgently needed.Screening of high risk virus strains by analyzing the binding ability of HA variants for human receptors through a high-throughput method would be particularly useful.In this study,we used H7 (a subtype of HA) as a subject and developed a molecular docking based theoretical calculation method to evaluate the affinity of HA variants for human receptors.The results showed that the binding affinity of H7 for human receptors is lower than that of H1,which shows a strong ability to infect humans.This result suggests that strains of the H7 subtype are generally weakly infectious in humans.Nevertheless,the calculation results also showed that some newly-found virus strains of the H7N9 subtype have a high binding affinity for human receptors,suggesting that the H7N9 subtype might include strains with a high risk for infecting humans.These results are consistent with the actual occurrence of the 2013 H7N9 epidemic.Our method may be used to rapidly predict the affinity of HA for human receptors and provides a theoretical basis for the risk assessment of the infectiousness of influenza A virus toward humans.关键词
禽流感病毒/跨种传播/受体结合特异性/分子对接/结合自由能Key words
Influenza A virus/Interspecies transmission/Receptor-specificity/Molecular docking/Binding free energy分类
化学化工引用本文复制引用
邓迎春,柳青,黄强..禽流感病毒HA蛋白与人受体的分子对接[J].物理化学学报,2017,33(3):633-641,9.基金项目
The project was supported by the National Natural Science Foundation of China (91430112,31671386) and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the Second Phase),China.国家自然科学基金(91430112,31671386)和NSFC-广东联合基金(第二期)超级计算科学应用研究专项和国家超级计算广州中心支持资助项目 （91430112,31671386）
