Atomic-scale simulations of the deoxynivalenol degradation induced by reactive oxygen plasma species

Deoxynivalenol (DON) is one of the most widely distributed and toxicologically dangerous mycotoxins. Cold atmospheric plasma (CAP) experiments have indicated a considerable degrading effect on DON, but the underlying interaction mechanism of plasma species and DON remains unknown. In this paper, a Reactive Molecular Dynamics (RMD) simulation is carried out to investigate the DON detoxification pathways induced by reactive oxygen species (ROS). The simulation results indicate that the given ROS (O atoms, OH radicals, H2O2 molecules, and O3 molecules) can modify toxicologically important functional groups through the processes of the ring-opening reaction of the 12,13-epoxide ring and the scission of double C9 = C10 bond to reduce the toxicity of DON. The formation of aldehyde and ketone groups by the hydrogen atom abstraction reaction can also be observed in the simulation, which agrees well with the experimental measurements. Furthermore, the dose effects described by the number density of ROS are examined to provide experimental guidance on plasma discharge parameter settings. The chemical pathways and statistical data reveal DON's atomic-scale degradation mechanism and give a theoretical understanding of the optimal strategy for degrading mycotoxins in future applications.