DFT and molecular docking study of curcumin interactions with aflatoxins m1 and M2 at processing temperatures for...

Milk is a nutrient-rich food, but contamination with aflatoxins (AFM1 and AFM2), which remain stable during pasteurization (73 °C) and sterilization (135 °C), poses serious health risks. This study investigates the potential of curcumin (Cur), a turmeric-derived compound, to mitigate aflatoxin toxicity in milk at different temperatures (25 °C, 73 °C, 135 °C). Using Density Functional Theory (DFT) and molecular docking, we examined Cur-aflatoxin interactions. Cur formed stable complexes via hydrogen bonding and non-covalent forces, with adsorption energies of - 10.80 kcal/mol (AFM1) and - 8.99 kcal/mol (AFM2) at 25 °C. Complex formation was exothermic and spontaneous at ambient temperature but less favorable at higher temperatures. Infrared and UV-Vis analyses confirmed stable bonding and altered electronic properties, reducing aflatoxin toxicity. The HOMO-LUMO gap decreased, indicating enhanced reactivity. Docking with the 7SV2 enzyme suggested Cur's ability to inhibit fungal aflatoxin biosynthesis. Cur was most effective at pasteurization (73 °C), where it significantly reduced toxicity and inhibited Aspergillus growth, while retaining partial efficacy at sterilization (135 °C). Overall, these findings highlight curcumin as a promising natural agent for improving milk safety.