Unraveling the permeation of reactive species across nitrated membranes by computer simulations

Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitro-oxidative stress that causes cancer cell death, observed therapies such as photodynamic therapy cold atmospheric plasma. However, their mechanisms of action selectivity still remain elusive due to the complexity biological cells. For example, it is not well known how RONS generated by permeate membrane cause damage. There studies dedicated permeation across native oxidized membranes, but nitrated another lipid product also during stress. Herein, we performed molecular dynamics (MD) simulations calculate free energy barrier membranes. Our results show hydrophilic RONS, hydroperoxyl radical (HO 2 ) peroxynitrous acid (ONOOH), have relatively low barriers compared hydrogen peroxide (H O hydroxyl (HO), more prone than for or peroxidized similar aldehyde-oxidized Hydrophobic like (O ), dioxide (NO nitric oxide (NO) even insignificant permeation. Compared membranes permeable, suggesting must only consider stress, role therapies. • Hydrophilic HO ONOOH penetrate into Hydrogen bonds main mechanism preventing translocation membrane. Overall, appear be permeable