Antitarget profiling of mycotoxins via molecular docking

Area of Science:

• Toxicology
• Computational Chemistry
• Pharmacology

Background:

• Mycotoxin toxicity poses significant risks to public health.
• Understanding molecular mechanisms is vital for risk assessment.
• Existing data on mycotoxin-protein interactions is limited.

Purpose of the Study:

• To systematically analyze the molecular interactions of diverse mycotoxins with human protein targets.
• To identify key protein targets vulnerable to mycotoxin binding.
• To discover promiscuous mycotoxins and their binding patterns.

Main Methods:

• Comprehensive molecular docking analysis was performed.
• 434 structurally diverse mycotoxins were docked against 44 human protein targets.
• Binding energies and affinity data were analyzed.

Main Results:

• 18.2% of mycotoxin-protein interactions showed strong binding (≤ -9 kcal/mol).
• Acetylcholinesterase, serotonin transporter, and adrenergic receptors (ADRB1, ADRB2) were identified as highly vulnerable targets.
• Ergotamine exhibited favorable binding to HTR1B, consistent with experimental findings.
• Aflatoxins and ochratoxins demonstrated broad multi-target activity.

Conclusions:

• This study provides systematic insights into the molecular basis of mycotoxin toxicity.
• Identified mycotoxin-protein interactions and vulnerable targets can guide future experimental validation.
• Findings support enhanced public health monitoring strategies for mycotoxin exposure.