In Silico Study of Membrane Lipid Composition Regulating Conformation and Hydration of Influenza Virus B M2 Channel.,Journal of Chemical Information and Modeling

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In Silico Study of Membrane Lipid Composition Regulating Conformation and Hydration of Influenza Virus B M2 Channel.
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2020-06-26 , DOI: 10.1021/acs.jcim.0c00329
Yue Zhang ₁ , Hong-Xing Zhang ₁ , Qing-Chuan Zheng _{1,

2}

Affiliation

The proton conduction of transmembrane influenza virus B M2 (BM2) proton channel is possibly mediated by the membrane environment, but the detailed molecular mechanism is challenging to determine. In this work, how membrane lipid composition regulates the conformation and hydration of BM2 channel is elucidated in silico. The appearance of several important hydrogen-bond networks has been discovered, as the addition of negatively charged lipid palmitoyloleoyl phosphatidylglycerol (POPG) and cholesterol reduces membrane fluidity and augments membrane rigidity. A more rigid membrane environment is beneficial to expand the channel, allow more water to enter the channel, promote channel hydration, and then even affect the proton conduction facilitated by the hydrated channel. Thus, membrane environment could be identified as an important influence factor of conformation and hydration of BM2. These findings can provide a unique perspective for understanding the mechanism of membrane lipid composition regulating conformation and hydration of BM2 and have important significance to the further study of anti-influenza virus B drugs.

中文翻译：

调节流感病毒 B M2 通道构象和水合的膜脂质成分的计算机研究。

跨膜流感病毒 B M2 (BM2) 质子通道的质子传导可能是由膜环境介导的，但详细的分子机制难以确定。在这项工作中，在计算机上阐明了膜脂成分如何调节 BM2 通道的构象和水合。已经发现了几个重要的氢键网络的出现，因为添加带负电荷的脂质棕榈酰油酰磷脂酰甘油 (POPG) 和胆固醇会降低膜流动性并增加膜刚性。更刚性的膜环境有利于扩大通道，让更多的水进入通道，促进通道水合，进而影响水合通道促进的质子传导。因此，膜环境可以被确定为BM2构象和水合的重要影响因素。这些发现可为理解膜脂成分调控BM2构象和水合的机制提供独特的视角，对进一步研究抗B型流感病毒药物具有重要意义。

更新日期：2020-07-27

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