Mycotoxins degradation by reactive oxygen species in plasma: Reactive molecular dynamics insights

The food industry is plagued by mycotoxin contamination, and obtaining mycotoxin-free products has become a great challenge. With the advancement of cold atmospheric plasma (CAP) technology, new ideas for mycotoxin decontamination have emerged. The reactive species in plasma can act on the toxic structural groups through various reaction pathways, which are not yet completely clear. In this paper, we investigated the reaction mechanisms of six mycotoxins upon the impact of reactive oxygen species (ROS) employing reactive molecular dynamics (RMD) simulation. The degradation pathways of mycotoxins were revealed, and the reaction types of main toxic groups were summarized, including addition, oxidation, reduction, ring opening, side chain shedding, and even skeleton structure breaking. The degradation patterns of the double C=C bond and lactone ring were analyzed in detail. Besides the addition reaction, the double C=C bond can also be reduced by bond breaking or hydrogen atom abstraction reaction. The degradation processes of the lactone ring mainly include ring-opening reaction and reduction of lactone carbonyl group. The reaction processes can contribute to an improved understanding of the mechanisms of mycotoxins degradation by plasma and are also valuable for the degradation of other organic pollutants with the same structural groups.