Elucidating the mechanism of action of mycotoxins through machine learning-driven QSAR models: Focus on lipid peroxidation

Abstract

Understanding the mechanisms of mycotoxin toxicity is crucial for establishing effective guidelines and preventive strategies. In this study, machine learning models based on quantitative structure-activity relationship (QSAR) were employed to predict the lipid peroxidation activity of mycotoxins. Two different algorithms using Linear Discriminant Analysis (LDA) and Artificial Neural Networks (ANNs) have been trained using a dataset of 70 mycotoxins. The LDA model had an average correct classification rate of 91%, while the ANN model achieved a perfect 100% classification rate. Following an internal validation process, the models were utilized to predict mycotoxins with known lipid peroxidation activity. The machine learning models achieved an 88% correct classification rate for these mycotoxins. Finally, by utilizing classified algorithms, the study aimed to infer the mechanism of action related to lipid peroxidation for 91 unstudied mycotoxins. These models provide a fast, accurate, and cost-effective means to assess the potential toxicity and mechanism of action of mycotoxins. The findings of this study contribute to a comprehensive understanding of mycotoxin toxicology and assist researchers and toxicologists in evaluating health risks associated with mycotoxin exposure and developing appropriate preventive strategies and potential therapeutic interventions to mitigate the effects of mycotoxins.