Wang Xiaolong, Pang Long, Yang Shuhui, Zou Liang, Zhang Yuantao, Zhao Tong
School of Electrical Engineering, Shandong University, Jinan, 250061, People's Republic of China.
State Grid Yantai Power Supply Company, Yantai, 264000, People's Republic of China.
Biochem Biophys Res Commun. 2021 Oct 22;576:53-58. doi: 10.1016/j.bbrc.2021.08.093. Epub 2021 Aug 31.
Cold atmospheric plasma (CAP) has attracted significant attention and has been widely used to inactivate pathogens based on its excellent effect; however, the mechanisms underlying the interactions between plasma-generated species and organisms have not yet been fully elucidated. In this paper, the interactions of reactive oxygen plasma species (O, OH and HO) with chitin polymer (the skeletal component of the Candida albicans cell wall) were investigated by means of reactive molecular dynamics simulations from a microscopic point of view. Our simulations show that O and OH species can break important structural bonds (e.g., N-H bonds, O-H bonds and C-H bonds) of chitin. This is followed by a cascade of bond cleavage and double bond formation events. This simulation study aimed to improve the understanding of the micromechanism of plasma-inactivated Candida albicans at the atomic level.
冷大气等离子体（CAP）因其出色的效果而备受关注，并已广泛用于灭活病原体；然而，等离子体产生的物质与生物体之间相互作用的潜在机制尚未完全阐明。在本文中，从微观角度通过反应性分子动力学模拟研究了活性氧等离子体物质（O、OH和HO）与几丁质聚合物（白色念珠菌细胞壁的骨架成分）之间的相互作用。我们的模拟表明，O和OH物质可以破坏几丁质的重要结构键（例如，N-H键、O-H键和C-H键）。随后是一系列的键断裂和双键形成事件。这项模拟研究旨在增进在原子水平上对等离子体灭活白色念珠菌微观机制的理解。
