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通过分子动力学模拟探索稀有气体对脂质双层的影响。

Exploring the Effects on Lipid Bilayer Induced by Noble Gases via Molecular Dynamics Simulations.

作者信息

Chen Junlang, Chen Liang, Wang Yu, Wang Xiaogang, Zeng Songwei

机构信息

School of Sciences, Zhejiang A &F University, Lin'an 311300, China.

Zhejiang Provincial Key Laboratory of Chemical Utilization of Forestry Biomass, Zhejiang A &F University, Lin'an 311300, China.

出版信息

Sci Rep. 2015 Nov 25;5:17235. doi: 10.1038/srep17235.

DOI:10.1038/srep17235
PMID:26601882
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4658558/
Abstract

Noble gases seem to have no significant effect on the anesthetic targets due to their simple, spherical shape. However, xenon has strong narcotic efficacy and can be used clinically, while other noble gases cannot. The mechanism remains unclear. Here, we performed molecular dynamics simulations on phospholipid bilayers with four kinds of noble gases to elucidate the difference of their effects on the membrane. Our results showed that the sequence of effects on membrane exerted by noble gases from weak to strong was Ne, Ar, Kr and Xe, the same order as their relative narcotic potencies as well as their lipid/water partition percentages. Compared with the other three kinds of noble gases, more xenon molecules were distributed between the lipid tails and headgroups, resulting in membrane's lateral expansion and lipid tail disorder. It may contribute to xenon's strong anesthetic potency. The results are well consistent with the membrane mediated mechanism of general anesthesia.

摘要

由于稀有气体形状简单呈球形,它们似乎对麻醉靶点没有显著影响。然而,氙具有很强的麻醉效力且可用于临床,而其他稀有气体则不行。其机制仍不清楚。在此,我们对含有四种稀有气体的磷脂双层进行了分子动力学模拟,以阐明它们对膜的影响差异。我们的结果表明,稀有气体对膜产生影响的强度顺序从弱到强依次为氖、氩、氪和氙,这与它们的相对麻醉效能以及脂/水分配百分比顺序相同。与其他三种稀有气体相比,更多的氙分子分布在脂质尾部和头部基团之间,导致膜的横向扩张和脂质尾部无序。这可能有助于氙的强效麻醉作用。这些结果与全身麻醉的膜介导机制高度一致。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf54/4658558/a037470cc982/srep17235-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf54/4658558/2a1992aa7cc0/srep17235-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf54/4658558/dd50806a64f3/srep17235-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf54/4658558/fe384b717d42/srep17235-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf54/4658558/a037470cc982/srep17235-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf54/4658558/2a1992aa7cc0/srep17235-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf54/4658558/dd50806a64f3/srep17235-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf54/4658558/fe384b717d42/srep17235-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bf54/4658558/a037470cc982/srep17235-f4.jpg

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本文引用的文献

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Phys Chem Chem Phys. 2015 Jun 14;17(22):14750-60. doi: 10.1039/c5cp00851d.
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Xenon and other volatile anesthetics change domain structure in model lipid raft membranes.氙气和其他挥发性麻醉剂改变模型脂筏膜的结构域。
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Aggregated gas molecules: toxic to protein?
利用分子动力学模拟研究溶解的惰性气体和高静水压力对球形二油酰磷脂酰胆碱双层膜的影响。
Membranes (Basel). 2024 Apr 12;14(4):89. doi: 10.3390/membranes14040089.
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Understanding the Molecular Mechanism of Anesthesia: Effect of General Anesthetics and Structurally Similar Non-Anesthetics on the Properties of Lipid Membranes.理解麻醉的分子机制:全身麻醉剂和结构相似的非麻醉剂对脂质膜性质的影响。
J Phys Chem B. 2023 Jul 13;127(27):6078-6090. doi: 10.1021/acs.jpcb.3c02976. Epub 2023 Jun 27.
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Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds.朝向麻醉化合物活性的量子化学建模。
Int J Mol Sci. 2021 Aug 27;22(17):9272. doi: 10.3390/ijms22179272.
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Alteration of interleaflet coupling due to compounds displaying rapid translocation in lipid membranes.由于在脂质膜中快速易位的化合物导致的层间偶联改变。
Sci Rep. 2016 Sep 6;6:32934. doi: 10.1038/srep32934.
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The cellular membrane as a mediator for small molecule interaction with membrane proteins.细胞膜作为小分子与膜蛋白相互作用的介质。
Biochim Biophys Acta. 2016 Oct;1858(10):2290-2304. doi: 10.1016/j.bbamem.2016.04.016. Epub 2016 May 6.
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