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

Abstract

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 B1 (AFB1). The simulation results indicated that ROS (O atoms, OH radicals, and H2O2 molecules considered in present study) can reduce the toxicity of AFB1 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 AFB1 by destroying the key structures of AFB1 in a non-thermal way, and further suggest the optimized way to degrade aflatoxins in applications. Industrial relevanceReactive Molecular Dynamics simulations were applied to visualize the chemical damaging mechanism of AFB1 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.