Transport of Reactive Oxygen and Nitrogen Species across Aquaporin: A Molecular Level Picture.

ABSTRACT: Aquaporins (AQPs) are transmembrane proteins that conduct not only water molecules across the cell membrane but also other solutes, such as reactive oxygen and nitrogen species (RONS), produced (among others) by cold atmospheric plasma (CAP). These RONS may induce oxidative stress in the cell interior, which plays a role in cancer treatment. The underlying mechanisms of the transport of RONS across AQPs, however, still remain obscure. We apply molecular dynamics simulations to investigate the permeation of both hydrophilic (H₂O₂ and OH) and hydrophobic (NO₂ and NO) RONS through AQP1. Our simulations show that these RONS can all penetrate across the pores of AQP1. The permeation free energy barrier of OH and NO is lower than that of H₂O₂

SUBMITTER: Yusupov M 

PROVIDER: S-EPMC6604302 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature