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卤烷对 DPPC/DPPE 混合磷脂膜影响的分子动力学模拟研究。

Molecular dynamics simulation study of the effect of halothane on mixed DPPC/DPPE phospholipid membranes.

机构信息

Posgrado en Materiales, Universidad de Sonora, Rosales y Luis Encinas s/n, 83000, Hermosillo, Sonora, Mexico.

Departamento de Investigación, Instituto Tecnológico Superior Zacatecas Occidente, Ave. Tecnológico 2000, 99102, Sombrerete, Zacatecas, Mexico.

出版信息

J Mol Model. 2018 Dec 15;25(1):4. doi: 10.1007/s00894-018-3890-6.

Abstract

We report results of a molecular dynamics simulation study of the effect of one general anesthetic, halothane, on some properties of mixed DPPC/DPPE phospholipid membranes. This is a suitable model for the study of simple, two-phospholipid membrane systems. From the simulation runs, we determined several membrane properties for five different molecular proportions of DPPC/DPPE. The effect of halothane on the studied membrane properties (area per lipid molecule, density of membrane, order parameter, etc.) was rather small. The distribution of halothane is not uniform through the bilayer thickness. Instead, there is a maximum of anesthetic concentration around 1.2 nm from the center of the membrane. The anesthetic molecule is located close to the phospholipid headgroups. The position of the halothane density maximum depends slightly on the DPPC/DPPE molar proportion. Snapshots taken over the plane of the membrane, as well as calculated two-dimensional radial distribution functions show that the anesthetic has no preference for either phospholipid (DPPC or DPPE). Our results indicate that this anesthetic molecule has only small effects on DPPC/DPPE mixed membranes. In addition, halothane displays no preferential location around DPPC or DPPE. This is probably due to the hydrophobic nature of halothane and to the fact that the chosen phospholipids have the same hydrophobic tails.

摘要

我们报告了一种分子动力学模拟研究的结果,该研究考察了一种通用麻醉剂(氟烷)对 DPPC/DPPE 混合磷脂膜某些性质的影响。这是研究简单的双磷脂膜系统的合适模型。通过模拟运行,我们针对 DPPC/DPPE 的五种不同分子比例确定了几个膜性质。氟烷对所研究的膜性质(每个脂质分子的面积、膜密度、序参数等)的影响相当小。氟烷在双层厚度中的分布不均匀。相反,在距膜中心 1.2nm 左右的位置存在麻醉剂浓度的最大值。麻醉分子靠近磷脂头部基团。麻醉剂密度最大值的位置略微取决于 DPPC/DPPE 的摩尔比例。在膜平面上拍摄的快照以及计算的二维径向分布函数表明,麻醉剂对 DPPC/DPPE 混合膜没有偏好。我们的结果表明,这种麻醉剂分子对 DPPC/DPPE 混合膜的影响很小。此外,氟烷在 DPPC 或 DPPE 周围没有优先位置。这可能是由于氟烷的疏水性以及所选择的磷脂具有相同的疏水尾部所致。

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