Quantum-chemical study of the molecular structure of wheat grain mycotoxins

Currently, against the background of global climate change, there is an increasingly active dynamics of the spread of toxin-forming fungi on grain crops and the growth of their secondary metabolites. The scale of pollution is affected by temperature and humidity, which determines the activity of dangerous micromycetes of agricultural crops, which manifests itself when the storage conditions of the crop are violated. Mycotoxins create serious risks for grain crops, as they are the products of the vital activity of mold fungi and can contaminate grain. The content of mycotoxins in agricultural food raw materials, food products and feed is strictly regulated. Mycotoxins have a negative impact on the body of humans and animals. In connection with the problem presented above, the search for and development of innovative methods of disinfection and a more detailed study of mycotoxins at the quantum-chemical level is relevant. The aim of this study was to investigate the geometric parameters, stability, and reactivity of mycotoxin molecules (Aflatoxin B1, Deoxynivalenol (DON), Zearalenone, T-2 toxin) that determine the risks of reducing the quality and safety of wheat grain obtained in extreme weather conditions. The mycotoxin study took into account such indicators as total energy, the energy of HOMO and LUMO molecular orbitals, Homo-LUMO gap, electron repulsion energy, vibration frequencies of IR spectra, and electrostatic potential maps. Quantum-chemical calculations generated a data array that will be useful for further studying the interaction of mycotoxins with wheat grain proteins. Thus, quantum-chemical methods open up new opportunities for studying mycotoxins and their properties through the use of quantum mechanics principles.