Institute of Fundamental and Applied Research, National Research University TIIAME, Kori Niyoziy 39, Tashkent 100000, Uzbekistan.
Department of Information Technologies, Tashkent International University of Education, Imom Bukhoriy 6, Tashkent 100207, Uzbekistan.
Biomolecules. 2023 Jun 27;13(7):1043. doi: 10.3390/biom13071043.
The potential of cold atmospheric plasma (CAP) in biomedical applications has received significant interest, due to its ability to generate reactive oxygen and nitrogen species (RONS). Upon exposure to living cells, CAP triggers alterations in various cellular components, such as the cell membrane. However, the permeation of RONS across nitrated and oxidized membranes remains understudied. To address this gap, we conducted molecular dynamics simulations, to investigate the permeation capabilities of RONS across modified cell membranes. This computational study investigated the translocation processes of less hydrophilic and hydrophilic RONS across the phospholipid bilayer (PLB), with various degrees of oxidation and nitration, and elucidated the impact of RONS on PLB permeability. The simulation results showed that less hydrophilic species, i.e., NO, NO, NO, and O, have a higher penetration ability through nitro-oxidized PLB compared to hydrophilic RONS, i.e., HNO, HONO, HONO, HO, HO, and OH. In particular, nitro-oxidation of PLB, induced by, e.g., cold atmospheric plasma, has minimal impact on the penetration of free energy barriers of less hydrophilic species, while it lowers these barriers for hydrophilic RONS, thereby enhancing their translocation across nitro-oxidized PLB. This research contributes to a better understanding of the translocation abilities of RONS in the field of plasma biomedical applications and highlights the need for further analysis of their role in intracellular signaling pathways.
冷等离体子体（CAP）在生物医学应用中的潜力引起了广泛关注，这是因为它能够产生活性氧和氮物种（RONS）。CAP 暴露于活细胞时，会引发各种细胞成分的改变，例如细胞膜。然而，RONS 穿过硝化和氧化膜的渗透仍然研究不足。为了解决这一差距，我们进行了分子动力学模拟，以研究 RONS 穿过改性细胞膜的渗透能力。这项计算研究调查了疏水性和亲水性 RONS 穿过不同氧化和硝化程度的磷脂双层（PLB）的转运过程，并阐明了 RONS 对 PLB 通透性的影响。模拟结果表明，疏水性物质（即 NO、NO₂、NO₃ 和 O）比亲水性 RONS（即 HNO、HONO、HONO₂、HO、HO₂ 和 OH）具有更高的穿透硝化氧化 PLB 的能力。特别是，PLB 的硝化氧化，例如由冷等离体子体引起的，对疏水性物质的自由能障碍的穿透影响最小，而对亲水性 RONS 的这些障碍则降低，从而增强了它们穿过硝化氧化 PLB 的转运。这项研究有助于更好地理解 RONS 在等离子体生物医学应用领域的转运能力，并强调需要进一步分析它们在细胞内信号通路中的作用。
