Predicting the risks of the presence of mycotoxins in food systems of grain raw materials

Secondary metabolites of toxigenic molds, as natural contaminants, if present in food and feed, pose a huge problem to ensure food safety. The content of mycotoxins in food products is strictly regulated, however, the intensification of cultivation technologies and global climate change provoke an increase in the risks of their accumulation for grain crops. Masked forms of mycotoxins associated with macromolecules of grain crops pose a particular threat. This study examines the possibility of the formation of stable mycotoxin complexes masked in protein and starch structures of wheat grain. Using the method of molecular docking modeling, a structure at the level of a carbohydrate-proteinase complex is described, which determines the need to develop soft impact technologies for the detoxification of grain masses. In the framework of this study, a prognostic analysis was carried out in order to form a reliable assessment of the depth of interaction of mycotoxins with proteins and carbohydrates in the food system. The mechanism of incorporation of mycotoxin ZEN (a metabolite of Fusarium spp) into the protein-carbohydrate complex has been established. 3D structural models clearly display the types of interactions, and comparing the values of scoring functions, it can be seen that ZEN has the best connections with the receptor proteins of the gluten complex of wheat grain: Glutenin Score XP -7.9 kcal/mol and α-Gliadin Score XP -8.0 kcal/mol. Thus, a prognostic assessment of the possible mechanisms of formation of stable complexes of mycotoxins and macromolecules of grain, in case of contamination, suggests the most likely binding of mycotoxins to protein structures of the gluten complex and requires special attention to ensure the biosafety of finished products.