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The partition and transport behavior of cytotoxic ionic liquids (ILs) through the DPPC bilayer: Insights from molecular dynamics simulation.
Molecular Membrane Biology ( IF 2.857 ) Pub Date : 2017-10-13 , DOI: 10.1080/09687688.2017.1384859
Mokhtar Ganjali Koli 1, 2 , Khaled Azizi 1, 2
Affiliation  

A molecular dynamics (MD) simulation with atomistic details was performed to examine the partitioning and transport behavior of moderately cytotoxic ionic liquids (ILs), namely choline bis(2-ethylhexyl) phosphate (CBEH), choline bis(2,4,4-trimethylpentyl) phosphinate (CTMP) and choline O,O-diethyl dithiophosphate (CDEP) in a fully hydrated dipalmitoylphosphatidylcholine (DPPC) bilayer in the fluid phase at 323 K. The structure of ILs was so selected to understand if the role of dipole and dispersion forces in the ILs distribution in the membrane can be possible. Several analyses including mass density, electrostatic potential, order parameter, diffusion coefficients and hydrogen bond formation, was carried out to determine the precise location of the anionic species inside the membrane. Moreover, the potential of the mean force (PMF) method was used to calculate free energy profile for transferring anionic species from the DPPC membrane into the bulk water. While less cytotoxic DEP is located within the bulk water, more cytotoxic TMP and BEH ILs were found to remain in the membrane and the energy barrier for crossing through the bilayer center of BEH was higher. Various ILs have no significant effect on P–N vector. The thickness of lipid bilayer decreased in all systems comprising ILs, while area per lipid increased.



中文翻译:

细胞毒性离子液体(IL)通过DPPC双层的分配和运输行为:分子动力学模拟的见解。

进行了具有原子细节的分子动力学(MD)模拟,以研究中等细胞毒性离子液体(ILs),即胆碱双(2-乙基己基)磷酸酯(CBEH),胆碱bis(2,4,4-)的分配和迁移行为三甲基戊基次膦酸酯(CTMP)和胆碱O,O-二乙基二硫代磷酸酯(CDEP)在323 K液相中完全水合的二棕榈酰磷脂酰胆碱(DPPC)双层中。选择IL的结构是为了了解偶极子和分散体的作用膜中IL分布中的力可能是可能的。进行了一些分析,包括质量密度,静电势,有序参数,扩散系数和氢键形成,以确定阴离子种类在膜内的精确位置。而且,使用平均力(PMF)的方法来计算自由能曲线,以将阴离子物质从DPPC膜转移到本体水中。虽然较少的细胞毒性DEP位于大量水中,但发现更多的细胞毒性TMP和BEH ILs保留在膜中,穿越BEH双层中心的能垒更高。各种IL对PN载体无明显影响。在包含IL的所有系统中,脂质双层的厚度降低,而每个脂质的面积增加。各种IL对PN载体无明显影响。在包含IL的所有系统中,脂质双层的厚度降低,而每个脂质的面积增加。各种IL对PN载体均无明显影响。在包含IL的所有系统中,脂质双层的厚度降低,而每个脂质的面积增加。

更新日期:2017-10-13
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