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Self-assembly of glycerol monooleate with the antimicrobial peptide LL-37: a molecular dynamics study

机译：甘油单甘油的自组装与抗微生物肽LL-37：分子动力学研究

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Over the past decade, the rapid increase in the incidence of antibiotic-resistant bacteria has promoted research towards alternative therapeutics such as antimicrobial peptides (AMPs), but their biodegradability limits their application. Encapsulation into nanocarriers based on the self-assembly of surfactant-like lipids is emerging as a promising strategy for the improvement of AMPs' stability and their protection against degradation when in biological media. An in-depth understanding of the interactions between the structure-forming lipids and AMPs is required for the design of nanocarriers. This in silico study, demonstrates the self-assembly of the amphiphilic lipid glycerol monooleate (GMO) with the antimicrobial peptide LL-37 into nanocarriers on the molecular scale. Molecular dynamics (MD) simulations show the formation of direct micelles, with either one or two interacting LL-37, and vesicles in this two-component system in agreement with experimental results from small-angle X-ray scattering studies. The hydrophobic contacts between LL-37 and GMOs in water appear responsible for the formation of these nanoparticles. The results also suggest that the enhanced antimicrobial efficiency of LL-37 in these nanocarriers that was previously observed experimentally can be explained by the availability of its side chains with charged amino acids, an increase of the electrostatic interaction and a decrease of the peptide's conformational entropy upon interacting with GMO. The results of this study contribute to the fundamental understanding of lipid–AMP interactions and may guide the comprehensive design of lipid-based self-assembled nanocarriers for antimicrobial peptides.
机译：在过去的十年中，抗生素抗性细菌发生率的快速增加促进了替代治疗剂的研究，例如抗微生物肽（AMPS），但它们的生物降解性限制了它们的应用。基于表面活性剂样脂质的自组装的纳米载体的包封是出现的，作为改善安培稳定性的有希望的策略及其在生物介质中的降解的保护。对纳米载体的设计需要对结构形成脂质和安培之间的相互作用的深入理解。这在Silico研究中，用抗微生物肽L1-37与分子尺寸的抗微生物肽L1-37一起显示含有抗微生物脂甘油单烯酸酯（GMO）的自组装。分子动力学（MD）模拟显示了直接胶束的形成，其中一个或两个相互作用的LL-37，以及该双组分系统中的囊泡与小角度X射线散射研究的实验结果一致。 LL-37和GMO之间的疏水触点在水中出现负责这些纳米颗粒的形成。结果还表明，通过使用带电氨基酸的侧链的可用性来解释先前观察到先前观察的这些纳米载体中L1-37的增强的抗微生物效率，其静电相互作用的增加和肽的构象熵的降低与GMO互动后。本研究的结果有助于对脂质-AMP互动的根本理解，并可引导抗微生物肽的脂质自组装纳米载体的综合设计。

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