The emerging zein-bound zearalenone (ZEN) in maize could affect its nutrition and health. Besides, thermal processing could affect the zein-ZEN interaction, causing the binding or release of ZEN. To control the harm of zein-bound ZEN on the quality of maize, the thermal-induced mechanism of binding or releasing of zein-bound ZEN were studied. Results showed that thermal processing decreased the binding constant from 1.70 to 0.27 × 104 L mol-1, and binding energy from -78.41 to -32.51 kJ mol-1, with the decreased hydrogen bonds, hydrophobic, and electrostatic interactions of ZEN with Leu81 and Arg85, Val125, Ala129, and Gln132. Furthermore, thermal processing destroyed the interactions among zein molecules and caused the unwinding of zein, releasing the ZEN from the hydrophobic cavity of zein. This paper provided theoretic insights into the heat-induced binding/releasing mechanism of ZEN with zein, which helped to perfect the exposure risk evaluation of ZEN (including free and zein-bound ZEN) in maize-based products.
Keywords: interaction; molecular mechanism; structure; zein; zein-bound ZEN.