Using molecular simulation to understand the skin barrier.
Using molecular simulation to understand the skin barrier.
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DOI：
10.1016/j.plipres.2022.101184
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发表时间：
2022-11
影响因子：
13.6
通讯作者：
McCabe, Clare
中科院分区：
文献类型：
--
作者：
Shamaprasad, Parashara;Frame, Chloe O.;Moore, Timothy C.;Yang, Alexander;Iacovella, Christopher R.;Bouwstra, Joke A.;Bunge, Annette L.;McCabe, Clare
关键词：
皮肤作为水和其他化学物质渗透屏障的有效性几乎完全取决于表皮的最外层，即角质层 (SC)，它由被高度组织的脂质层包围的角质细胞层组成。作为通过 SC 的唯一连续路径，透皮渗透必然涉及通过这些脂质层的扩散。 SC 作为保护屏障的作用得到了其特殊的脂质成分的支持，该成分由神经酰胺 (CER)、胆固醇 (CHOL) 和游离脂肪酸 (FFA) 组成，并且完全不含大多数生物膜中存在的磷脂。分子模拟提供了与屏障功能相关的脂质构型的分子水平细节，已成为研究 SC 脂质系统的流行工具。我们回顾了这些不断增加的文献，其目标是 (1) 使实验皮肤界能够理解、解释和使用模拟生成的信息，(2) 为模拟专家提供 SC 脂质化学的坚实背景，包括组成、结构和组织以及屏障功能，以及 (3) 呈现 SC 脂质模拟领域的最新情况，强调研究这些系统的困难和最佳实践， 鼓励未来开展稳健、可重复的研究。这篇综述描述了分子模拟方法，然后批判性地检查了使用原子模型和粗粒度模型进行模拟所得出的结果。
Skin’s effectiveness as a barrier to permeation of water and other chemicals rests almost entirely in the outermost layer of the epidermis, the stratum corneum (SC), which consists of layers of corneocytes surrounded by highly organized lipid lamellae. As the only continuous path through the SC, transdermal permeation necessarily involves diffusion through these lipid layers. The role of the SC as a protective barrier is supported by its exceptional lipid composition consisting of ceramides (CERs), cholesterol (CHOL), and free fatty acids (FFAs) and the complete absence of phospholipids, which are present in most biological membranes. Molecular simulation, which provides molecular level detail of lipid configurations that can be connected with barrier function, has become a popular tool for studying SC lipid systems. We review this ever-increasing body of literature with the goals of (1) enabling the experimental skin community to understand, interpret and use the information generated from the simulations, (2) providing simulation experts with a solid background in the chemistry of SC lipids including the composition, structure and organization, and barrier function, and (3) presenting a state of the art picture of the field of SC lipid simulations, highlighting the difficulties and best practices for studying these systems, to encourage the generation of robust reproducible studies in the future. This review describes molecular simulation methodology and then critically examines results derived from simulations using atomistic and then coarse-grained models.
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影响因子：
6.5
作者：
BOUWSTRA, JA;GOORIS, GS;BRAS, W
通讯作者：
BRAS, W
DOI：
10.1016/j.bbalip.2019.158592
发表时间：
2020-03-01
影响因子：
4.8
作者：
Cardoso, Renata Martins;Creemers, Eline;Van Eck, Miranda
通讯作者：
Van Eck, Miranda
DOI：
10.1016/j.jconrel.2017.05.034
发表时间：
2017-08-28
期刊：
Journal of controlled release : official journal of the Controlled Release Society
影响因子：
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作者：
Barbero AM;Frasch HF
通讯作者：
Frasch HF
影响因子：
3.4
作者：
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通讯作者：
Normand, Valery
影响因子：
6.5
作者：
Beddoes, Charlotte M.;Gooris, Gert S.;Bouwstra, Joke A.
通讯作者：
Bouwstra, Joke A.