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首页> 外文期刊>The Journal of Chemical Physics >Interplay between alkyl chain asymmetry and cholesterol addition in the rigid ion pair amphiphile bilayer systems
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Interplay between alkyl chain asymmetry and cholesterol addition in the rigid ion pair amphiphile bilayer systems

机译：刚性离子对两亲双层系统中烷基链不对称和胆固醇添加的相互作用

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Ion pair amphiphile (IPA), a molecular complex composed of a pair of cationic and anionic surfactants, has been proposed as a novel phospholipid substitute. Controlling the physical stability of IPA vesicles is important for its application developments such as cosmetic and drug deliveries. To investigate the effects of IPA alkyl chain combinations and the cholesterol additive on the structural and mechanical properties of IPA vesicular bilayers, we conducted a series of molecular dynamics studies on the hexadecyltrimethylammonium-dodecylsulfate (HTMA-DS) and dodecyltrimethylammonium-hexadecylsulfate (DTMA-HS) IPA bilayers with cholesterol. We found that both IPA bilayers are in the gel phase at 298 K, consistent with experimental observations. Compared with the HTMA-DS system, the DTMA-HS bilayer has more disordered alkyl chains in the hydrophobic region. When adding cholesterol, it induces alkyl chain ordering around its rigid sterol ring. Yet, cholesterol increases the molecular areas for all species and disturbs the molecular packing near the hydrophilic region and the bilayer core. Cholesterol also promotes the alkyl chain mismatch between the IPA moieties, especially for the DTMA-HS bilayer. The combined effects lead to non-monotonically enhancement of the membrane mechanical moduli for both IPA-cholesterol systems. Furthermore, cholesterol can form H-bonds with the alkylsulfate and thus enhance the contribution of alkylsulfate to the overall mechanical moduli. Combined results provide valuable molecular insights into the roles of each IPA component and the cholesterol on modulating the IPA bilayer properties. Published by AIP Publishing.
机译：离子对两亲（IPA）是由一对阳离子和阴离子表面活性剂组成的分子复合物，作为新的磷脂替代品。控制IPA囊泡的物理稳定性对于其诸如化妆品和药物交付之类的应用发展是重要的。为了探讨IPA烷基链组合和胆固醇添加剂对IPA湿润双层的结构和机械性能的影响，我们对十六烷基三甲基 - 十二烷 - 十二烷基硫酸盐（HTMA-DS）和十二烷基三甲基铵 - 十六烷基硫酸盐进行了一系列分子动力学研究（DTMA-HS ）IPA双层胆固醇。我们发现，两个IPA双层在298 k处处于凝胶相，与实验观察一致。与HTMA-DS系统相比，DTMA-HS双层在疏水区中具有更紊乱的烷基链。加入胆固醇时，它会在其刚性甾醇环周围诱导烷基链排序。然而，胆固醇增加了所有物种的分子区域，并扰乱了亲水区附近的分子包装和双层芯。胆固醇还促进IPA部分之间的烷基链失配，特别是对于DTMA-HS双层。组合效应导致对IPA - 胆固醇系统的膜机械模态的非单调增强。此外，胆固醇可以与烷基硫酸盐形成H键，从而提高烷基硫酸盐与整体机械模量的贡献。合并结果为每个IPA组分和调节IPA双层性质的胆固醇提供了有价值的分子见解。通过AIP发布发布。

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