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Interaction between tocopherols and phytosterols in vegetable oils and their antioxidant effects: A multi-scale
Chenxia Xie1, Mimi Guo1, Lina Wu2
1Institute of Cereal & Oil Science and Technology, Academy of National Food and Strategic Reserves Administration, Beijing 102209, China.
None:
This study elucidates the interaction mechanism between tocopherols and phytosterols in vegetable oils and its influence on oxidative stability. The bond dissociation enthalpy (BDE) of α/γ-tocopherol and four phytosterols were calculated by density functional theory. It was found that the BDE of tocopherols were significantly lower than those of phytosterols, indicating the superior antioxidant activity of tocopherols. Molecular dynamics simulations show that the presence of phytosterols weakens the interaction between tocopherol and triglycerides, and the hydrogen bond density related to tocopherol in the system decreases. The experimental results further confirmed that the tocopherol-phytosterol combination exhibits a significant antagonistic effect. Furthermore, machine learning models with high accuracy (≥0.95) were constructed to predict the antioxidant performance of vegetable oils. These findings reveal the microscopic mechanism by which phytosterols interfere with tocopherols/triglyceride interaction, providing a theoretical basis for the combined application of antioxidants in vegetable oils.
