In Silico Study of Membrane Lipid Composition Regulating Conformation and Hydration of Influenza Virus B M2 Channel
In Silico Study of Membrane Lipid Composition Regulating Conformation and Hydration of Influenza Virus B M2 Channel
复制标题
流感病毒 B M2 通道构象和水合调节膜脂质成分的计算机模拟研究
DOI：
10.1021/acs.jcim.0c00329
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发表时间：
2020-06
影响因子：
5.6
通讯作者：
Zheng Qing-Chuan
中科院分区：
文献类型：
--
作者：
Zhang Yue;Zhang Hong-Xing;Zheng Qing-Chuan
跨膜流感病毒B型M2 （BM2）质子通道的质子传导可能受膜环境的介导，但其具体的分子机制尚不明确。在本研究中，膜脂组成如何调节BM2通道的构象和水合作用。由于带负电荷的脂质POPG和胆固醇的加入降低了膜的流动性并增强了膜的刚性，已经发现了几个重要的氢键网络的出现。更刚性的膜环境有利于通道的扩张，允许更多的水进入通道，促进通道水化，进而影响水化通道促进的质子传导。因此，膜环境是影响BM2构象和水化的重要因素。这些发现为理解膜脂组成调控BM2构象和水化的机制提供了一个独特的视角，对进一步研究抗乙型流感病毒药物具有重要意义。
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 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 into the channel, promote channel hydration and then even affects the proton conduction facilitated by hydrated channel. Thus, membrane environment could be identified as the 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.
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DOI：
10.1021/acs.jpclett.6b01853
发表时间：
2016-10-06
期刊：
The journal of physical chemistry letters
影响因子：
--
作者：
Chen W;Huang Y;Shen J
通讯作者：
Shen J
DOI：
10.1073/pnas.1501430112
发表时间：
2015-09-01
影响因子：
11.1
作者：
Yao, Hongwei;Lee, Michelle W.;Hong, Mei
通讯作者：
Hong, Mei
影响因子：
3.4
作者：
Chen, Hanning;Wu, Yujie;Voth, Gregory A.
通讯作者：
Voth, Gregory A.
影响因子：
2.9
作者：
Brzustowicz, MR;Cherezov, V;Wassall, SR
通讯作者：
Wassall, SR
DOI：
10.1073/pnas.0605079103
发表时间：
2006-10-31
影响因子：
11.1
作者：
Mani, Rajeswari;Cady, Sarah D.;Hong, Mei
通讯作者：
Hong, Mei