ReaxFF-based molecular dynamics simulation of DNA molecules destruction in cancer cells by plasma ROS

Abstract

Medical applications of plasma have been a hot topic of research recently. Studies have shown that cold atmospheric pressure plasma (CAP) plays a beneficial role in cancer treatments and can selectively kill cancer cells. Some reactive oxygen species (ROS) in plasma react with cancer cells, altering the cellular structure and inducing apoptosis. Currently, however, it is difficult to determine the microscopic mechanism of the reaction between plasma and cancer cells. In this work, a reactive force field was used to model the deoxyribonucleic acid (DNA) damage caused by three ROS (O, OH, and H2O2) at the atomic level. The simulation showed that the ROS of CAP reacted with the DNA of cancer cells, breaking important chemical bonds in DNA molecules and damaging the genes of cancer cells. Therefore, the reaction between ROS and DNA molecules affects gene transcription, replication, and reproduction of cancer cells and inhibits their unlimited proliferation. O atoms, OH radicals, and H2O2 can damage DNA molecules at different structural positions, causing major irreversible damage to the molecular structure of the DNA.