Mycotoxins are naturally occurring toxic metabolites produced by fungi that contaminate animal feed, posing significant risks to livestock health and food safety. The molecular interactions of these toxins with key proteins are critical for elucidating toxicity mechanisms and developing preventive strategies. This study explores the application of computational methods, particularly molecular docking and molecular dynamics (MD) simulations, to predicting and validating the interactions between major mycotoxins and biologically relevant target proteins in food-producing animals.
Molecular docking was first employed to estimate the binding affinity of representative mycotoxins, including aflatoxin B1 and ochratoxin A, with proteins directly implicated in toxin transport, metabolism, and bioavailability and the interaction profiles. These included bovine serum albumin (BSA), a primary carrier protein mediating systemic distribution; porcine organic anion transporter 1 (OAT1), which facilitates renal elimination; and cytochrome P450 enzymes, responsible for metabolic activation. The resulting complexes were subsequently evaluated using MD simulations to assess the stability, flexibility, and dynamic behaviour of the ligand–protein interactions under physiological conditions. Parameters including the root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), hydrogen bond occupancy, and molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) energy calculations were analysed to validate the binding stability and interaction persistence over time.
The findings underscore the potential of in silico approaches in veterinary toxicology for identifying high-risk feed contaminants and elucidating their molecular mechanisms of action through interactions with biologically relevant proteins. This framework not only advances our understanding of mycotoxin toxicity but also supports evidence-based risk assessments, regulatory monitoring, and the rational design of protective feed additives. Importantly, characterising these protein–mycotoxin interactions provides mechanistic insights into toxicokinetics; informs the development of targeted mitigation strategies to reduce mycotoxin exposure in livestock; and contributes to safeguarding public health by limiting the transfer of residues into the human food chain. The integration of computational toxicology into veterinary research aligns with One Health principles, offering scalable tools for protecting animal health and ensuring food safety.
