Toxicological investigation of mycotoxin contaminants and antibiotic residues associated with the poultry industry and their impact on human health.

Contamination of feed with mycotoxins and the intensive use of therapeutic antibiotics in modern poultry farming have resulted in the accumulation of chemical residues in meat and the environment. These residues may contribute to hepatic, renal, and cardiac dysfunctions, leading to significant public-health concerns. Despite growing awareness and extensive studies on individual poultry contaminants, comprehensive molecular-level assessments of all our selected compounds are still limited. Integrated computational analyses combining density functional theory (DFT), molecular docking, molecular dynamics (MD) simulation, absorption, distribution, metabolism, excretion, and toxicity (ADMET), and prediction of activity spectra for substances (PASS) evaluations to disclose their multi-organ toxic mechanisms also remain scarce. This study was designed to evaluate the hepatic, renal, and cardiac toxicity of selected mycotoxins and therapeutic antibiotics through a computational framework. Molecular geometries and electronic properties were assessed using DFT calculations. As per DFT results, ZER, CIP, ENR, and OTA showed better thermodynamic stability due to higher HOMO-LUMO energy gap; and exhibited higher dipole moments in AB1 (8.26 Debye), CIP (9.70 Debye), ENR (9.80 Debye), and OXY (6.89 Debye). The lower HOMO-LUMO energy gap indicates that these compounds have higher chemical reactivity. Molecular docking result revealed strong binding affinities (ranging from -7.5 kcal mol