Antitarget profiling of mycotoxins via molecular docking

Understanding the molecular mechanisms underlying mycotoxin toxicity is crucial for risk assessment and public health protection. In this study, we performed comprehensive molecular docking analysis of 434 structurally diverse mycotoxins against a panel of 44 human protein targets associated with acute toxicity effects. Docking results revealed that 18.2% of all interactions had binding energies ≤ -9 kcal/mol. We identified which proteins across the panel were most vulnerable to mycotoxins: acetylcholinesterase, serotonin transporter, and adrenergic receptors (ADRB1 and ADRB2). Analysis identified most promiscuous mycotoxins, including β-asperlicin C and ergotamine, the latter demonstrating the most favorable predicted binding to HTR1B ([Formula: see text] kcal/mol), consistent with experimental data. Class-specific binding pattern analysis revealed that aflatoxins and ochratoxins exhibit broad multi-target activity. These findings provide systematic insights into the molecular basis of mycotoxin toxicity and identify priority targets for future experimental validation and public health monitoring strategies. The dataset containing the affinity data is publicly available at https://github.com/chemagents/mycotoxins-antitargets.