Molecular dynamics simulation of the effect of AQP1 on the transmembrane transport of plasma RONS across cancer cell membranes

Abstract

In the cold atmospheric plasma (CAP)-assisted cancer treatment, the increase in the concentration of reactive oxygen species (ROS) and reactive nitrogen species (RNS) produced by CAP is believed to be related to the overexpression of aquaporins (AQPs) on cancer cell membranes. In this paper, using classical molecular dynamics simulations, the transmembrane behavior of RNS and ROS on a pure phospholipid bilayer or a AQP1-phospholipid bilayer model was studied. The research shows that hydrophobic RNS tend to be transported through the bilayer of phospholipids. The overexpression of AQP1 can significantly improve the transmembrane efficiency of hydrophilic ROS. Our simulation fills the gap in the research for RNS-related molecular simulation and provides guidance for the precise targeting of cancer cells in CAP therapy.