Reactive molecular dynamics simulation on degradation of aflatoxin B1 by cold atmospheric plasmas

Aflatoxins pose a threat to humans and animals and are not easily degraded. Cold atmospheric plasma (CAP) can effectively decontaminate aflatoxins in foods. In this study, a Reactive Molecular Dynamics (RMD) simulation was carried out to examine the interactions of reactive oxygen species (ROS) produced in CAP and aflatoxin B-1 (AFB(1)). The simulation results indicated that ROS (O atoms, OH radicals, and H2O2 molecules considered in present study) can reduce the toxicity of AFB(1) by the addition reaction of the double C8C9 bond, the ring-opening reaction of the terminal furan ring, and the destruction of the lactone ring. The ketone carbonyl reduction and double CC bonds formation of cyclopentenone can also be observed in the simulation. The reaction pathways and the final products unveiled by simulation results agree well with the experimental observations, which clearly indicate that CAP can degrade AFB(1) by destroying the key structures of AFB(1) in a non-thermal way, and further suggest the optimized way to degrade aflatoxins in applications. Industrial relevance: Reactive Molecular Dynamics simulations were applied to visualize the chemical damaging mechanism of AFB(1) upon the impact of reactive oxygen species during food processing by cold atmospheric plasma (CAP). Such detailed information about the pathways of specific ROS is difficult to obtain experimentally. These results can be used to understand the structural changes at the atomic level that could provide theoretical instruction to industrialists. This work can also contribute to the optimization of process parameters to drive the improvement of operating conditions and the development of CAP sources in the food industry.

Automated summary

This study used a Reactive Molecular Dynamics simulation to examine the interaction between reactive oxygen species (ROS) and aflatoxin B-1 (AFB(1)) in cold atmospheric plasma (CAP) decontamination. The simulation results showed that ROS can effectively reduce the toxicity of AFB(1) by reacting with its key structures. The findings provide valuable insights for the optimization of aflatoxin degradation in industrial applications.