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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Characterization of the self-assembly and size dependent structural properties of dietary mixed micelles by molecular dynamics simulations
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Characterization of the self-assembly and size dependent structural properties of dietary mixed micelles by molecular dynamics simulations

机译：分子动力学模拟表征膳食混合胶束的自组装和尺寸依赖性结构特性

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摘要

The bile salts and phospholipids are secreted by the gallbladder to form dietary mixed micelles in which the solvation of poorly absorbed lipophilic drugs and nutraceuticals take place. A comprehensive understanding of the micellization and structure of the mixed micelles are crucial to design effective delivery systems for such substances. In this study, the evolution of the dietary mixed micelle formation under physiologically relevant concentrations and the dependence of structural properties on micelle size were investigated through coarse grained molecular dynamics simulations. The MARTINI force field was used to model cholate and POPC as the representative bile salt and phospholipid, respectively. The micellization behavior was similar under both fasted and fed state concentrations. Total lipids concentration and the micelle size did not affect the internal structure of the micelles. All the micelles were slightly ellipsoidal in shape independent of their size. The extent of deviation from spherical geometry was found to depend on the micellar POPC/cholate ratio. We also found that the surface and core packing density of the micelles increased with micelle size. The former resulted in more perpendicular alignments of cholates with respect to the surface, while the latter resulted in an improved alignment of POPC tails with the radial direction and more uniform core density.
机译：胆汁盐和磷脂由胆囊分泌，形成膳食混合胶束，其中溶解的亲脂性药物和营养素的溶剂发生。全面了解混合胶束的胶束化和结构对于为这些物质设计有效的递送系统至关重要。在该研究中，通过粗粒分子动力学模拟研究了生理学相关浓度下的膳食混合胶束形成的演化和结构性质对胶束尺寸的依赖性。马蒂尼尼力量分别用于将胆碱和POPC作为代表性胆汁盐和磷脂模拟。在禁食和馈电状态浓度下，胶束化行为在相似。总脂质浓度和胶束尺寸不影响胶束的内部结构。所有胶束形状均为略微椭圆形，无关。发现偏离球面几何形状的程度取决于胶束POPC /胆酸盐比。我们还发现，胶束的表面和芯填充密度随胶束尺寸而增加。前者导致胆汁与表面更垂直对齐，而后者导致波波尾与径向和更均匀的芯密度改善对准。

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