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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Molecular dynamics simulations of membrane properties affected by plasma ROS based on the GROMOS force field
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Molecular dynamics simulations of membrane properties affected by plasma ROS based on the GROMOS force field

机译:基于Gromos力场的等离子体ROS影响的膜特性的分子动力学模拟

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Cold atmospheric plasma (CAP) has attracted substantial attention in the field of medical disinfection because its main components, reactive oxygen species (ROS), have a strong destructive effect on various cell components. The cell membrane plays an important role in maintaining proper cellular function by blocking harmful substances such as ROS. In this paper, we used molecular dynamics simulations to study the behaviour of different ROS at the membrane-water interface. The results showed that the cell membrane presented a weak barrier to hydrophobic ROS (O-2) but effectively prevented hydrophilic ROS (OH, HO2, H2O2) from entering the cell. The plasma treatment significantly enhanced the permeability of the cell membrane to HO2, while the energetic barrier to other types of ROS changed only slightly. O-2 very likely stopped in the centre of the lipid bilayer when crossing the membrane and there attacked the unsaturated region of the phospholipid. Cholesterol was most likely oxidized by HO2, causing a condensing effect that destroyed the integrity and fluidity of the cell membrane. The study also found that large amounts of ROS decreased the thickness of the cell membrane, and the phospholipid arrangement became disordered.
机译:冷大气等离子体(盖子)在医学消毒领域引起了大量关注,因为其主要成分,活性氧物质(ROS)对各种细胞成分具有很强的破坏性影响。细胞膜通过阻断诸如ROS的有害物质来保持适当的细胞功能。在本文中,我们使用了分子动力学模拟来研究膜 - 水界面不同ROS的行为。结果表明,细胞膜向疏水性ROS(O-2)呈现弱屏障,但有效地防止了亲水性ROS(OH,HO2,H 2 O 2)进入细胞。等离子体处理显着提高了细胞膜到HO2的渗透性,而其他类型ROS的能量障碍仅略微改变。 O-2在穿过膜的脂质双层的中心很可能停止,并且存在探测磷脂的不饱和区域。胆固醇最可能被HO2氧化,导致抑制细胞膜的完整性和流动性的冷凝效果。该研究还发现大量的RO降低了细胞膜的厚度,并且磷脂布置变得混乱。

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