量化离子液体亲和力及其对磷脂膜结构与动力学的影响
Quantifying Ionic Liquid Affinity and Its Effect on Phospholipid Membrane Structure and Dynamics
AI总结：
本研究通过实验与分子动力学模拟，揭示了咪唑基离子液体通过改变脂质分子面积诱导膜无序性并增强横向扩散，阐明了长链离子液体因增加膜流动性与渗透性而导致较高毒性的机制。
摘要：
在本研究中，我们考察了基于咪唑的离子液体对两种模型膜系统（即由二棕榈酰磷脂酰胆碱（DPPC）组成的脂质单层和单层囊泡）的粘弹性、动力学和相行为的影响。我们的研究结果表明，两种离子液体均通过改变每个脂质分子的面积来诱导脂质膜产生显著的无序性，从而调节其粘弹性。具有较长烷基链的离子液体与膜表现出更强的相互作用，导致更明显的无序性。傅里叶变换红外光谱表明，离子液体的掺入使膜的主相变温度向低温方向移动，并引入了gauche缺陷，表明结构无序性增加。这种效应在较长烷基链和较高离子液体浓度下被放大。准弹性中子散射研究强调，离子液体显著增强了膜层内脂质的横向扩散，增强程度由膜的物理状态、离子液体浓度和烷基链长度决定。横向扩散最显著的加速出现在含有较高浓度较长链离子液体的有序膜相中。分子动力学模拟证实了这些实验结果，表明较长链的离子液体广泛破坏脂质组织，引入更多gauche缺陷，增加每个脂质的面积，从而增强横向扩散。这种脂质流动性和渗透性的增加，为观察到的较长链离子液体具有较高毒性提供了机制基础。
英文摘要：
In this study, we examine the impact of imidazolium based ILs on the viscoelasticity, dynamics, and phase behavior of two model membrane systems, (i) lipid monolayers and (ii) unilamellar vesicles composed of dipalmitoylphosphatidylcholine (DPPC). Our findings demonstrate that both ILs induce significant disorder in lipid membranes by altering the area per lipid molecule, thereby modulating their viscoelastic properties. ILs with longer alkyl chains show stronger interactions with membranes, causing more pronounced disorder. Fourier transform infrared spectroscopy indicates that IL incorporation shifts the membrane main phase transition to lower temperatures and introduces gauche defects, signifying increased structural disorder. This effect is amplified with longer alkyl chains and higher IL concentrations. Quasielastic neutron scattering studies highlight that ILs markedly enhance the lateral diffusion of lipids within the membrane leaflet, with the extent of enhancement determined by the membrane physical state, IL concentration, and alkyl chain length. The most pronounced acceleration in lateral diffusion occurs in ordered membrane phase with higher concentrations of the longer chain IL. Molecular dynamics simulations corroborate these experimental findings, showing that longer chain ILs extensively disrupt lipid organization, introduce more gauche defects, increase the area per lipid, and consequently enhance lateral diffusion. This increase in lipid fluidity and permeability provides a mechanistic basis for the observed higher toxicity associated with longer chain ILs.
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