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Stratum corneum lipid matrix with unusual packing: A molecular dynamics study.
Colloids and Surfaces B: Biointerfaces ( IF 5.4 ) Pub Date : 2020-03-02 , DOI: 10.1016/j.colsurfb.2020.110928 Egipto Antunes 1 , Artur Cavaco-Paulo 1
Colloids and Surfaces B: Biointerfaces ( IF 5.4 ) Pub Date : 2020-03-02 , DOI: 10.1016/j.colsurfb.2020.110928 Egipto Antunes 1 , Artur Cavaco-Paulo 1
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The skin is an effective barrier against the external elements being the stratum corneum, with its lipid matrix surrounding the corneocytes, considered the major player responsible for its low permeability. The use of computational models to study the transdermal delivery of compounds have a huge potential to improve this research area, but requires reliable models of the skin components. In this work, we developed molecular dynamics models with a coarse-grained resolution, of the stratum corneum lipid matrix and the sebum. We developed the lipid matrix model with unusual lipid packing configuration as some recent works support. The simulation results show that this configuration is stable and may help to explain the low permeability of stratum corneum. The sebum simulations showed that this oily skin product can also play a significant role in the transdermal delivery of drugs.
中文翻译：
具有不寻常堆积的角质层脂质基质：分子动力学研究。
皮肤是有效的屏障，可阻止角质层等外部元素的脂质基质围绕角质细胞，而角质层被认为是导致其低渗透性的主要因素。使用计算模型来研究化合物的透皮递送具有改善该研究领域的巨大潜力，但是需要皮肤成分的可靠模型。在这项工作中，我们开发了具有粗粒度分辨率的角质层脂质基质和皮脂的分子动力学模型。我们开发了具有异常脂质堆积配置的脂质基质模型，这是一些最近的工作支持的。仿真结果表明，该结构是稳定的，可能有助于解释角质层的低渗透性。
更新日期：2020-03-02
中文翻译：
具有不寻常堆积的角质层脂质基质：分子动力学研究。
皮肤是有效的屏障，可阻止角质层等外部元素的脂质基质围绕角质细胞，而角质层被认为是导致其低渗透性的主要因素。使用计算模型来研究化合物的透皮递送具有改善该研究领域的巨大潜力，但是需要皮肤成分的可靠模型。在这项工作中，我们开发了具有粗粒度分辨率的角质层脂质基质和皮脂的分子动力学模型。我们开发了具有异常脂质堆积配置的脂质基质模型，这是一些最近的工作支持的。仿真结果表明，该结构是稳定的，可能有助于解释角质层的低渗透性。
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