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CHARMM GUI 膜构建器用于氧化磷脂膜建模和模拟。

CHARMM GUI Membrane Builder for oxidized phospholipid membrane modeling and simulation.

机构信息

Department of Bioengineering, Lehigh University, Bethlehem, PA 18015, USA.

Department of Chemistry, Lehigh University, Bethlehem, PA 18015, USA.

出版信息

Curr Opin Struct Biol. 2024 Jun;86:102813. doi: 10.1016/j.sbi.2024.102813. Epub 2024 Apr 9.

DOI:10.1016/j.sbi.2024.102813
PMID:38598982
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11102286/
Abstract

Oxidative stress leads to the production of oxidized phospholipids (oxPLs) that modulate the biophysical properties of phospholipid monolayers and bilayers. As many immune cells are responsible for surveilling cells and tissues for the presence of oxPLs, oxPL-dependent mechanisms have been suggested as targets for treating chronic kidney disease, atherosclerosis, diabetes, and cancer metastasis. This review details recent experimental and computational studies that characterize oxPLs' behaviors in various monolayers and bilayers. These studies investigate how the tail length and polar functional groups of OxPLs impact membrane properties, how oxidized membranes can be stabilized, and how membrane integrity is generally affected by oxidized lipids. In addition, for oxPL-containing membrane modeling and simulation, CHARMM-GUI Membrane Builder has been extended to support a variety of oxPLs, accelerating the simulation system building process for these biologically relevant lipid bilayers.

摘要

氧化应激导致氧化磷脂(oxPL)的产生,从而调节磷脂单层和双层的生物物理特性。由于许多免疫细胞负责监测细胞和组织中 oxPL 的存在,因此 oxPL 依赖性机制已被提议作为治疗慢性肾病、动脉粥样硬化、糖尿病和癌症转移的靶点。本综述详细介绍了最近的实验和计算研究,这些研究描述了 oxPL 在各种单层和双层中的行为。这些研究探讨了 oxPL 的尾部长度和极性官能团如何影响膜特性,氧化膜如何稳定,以及氧化脂质如何普遍影响膜完整性。此外,对于含有 oxPL 的膜建模和模拟,CHARMM-GUI Membrane Builder 已扩展以支持各种 oxPL,从而加速了这些与生物学相关的脂质双层的模拟系统构建过程。

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