Effects of natural antioxidants on the oxidative stability of Eucommia ulmoides seed oil: Experimental and molecular simulation investigations

•The mechanism of antioxidant was discussed from the microscopic point of view.•The factors affecting the lipid oxidation were investigated by molecular simulations.•Induction period of myricetin/lipid system was greatly increased compared with control.•A rapid screening method for antioxidants was established. Eucommia ulmoides seed oil with high health potential is prone to oxidative rancidity due to its rich unsaturated fatty acids. In this work, three natural antioxidants were selected for exploring the oxidation resistance of the oil compared with the common synthetic antioxidant BHT. Antioxidant activity and its dispersion and migration as well as oxygen barrier performance were predicted via the bond dissociation enthalpy (BDE), mean square displacement (MSD), binding energy (Ebinding) and permeability coefficient (S). The predicted comprehensive performance is as follows: myricetin > epicatechin > caffeic acid > BHT. Free radical scavenging assay and Rancimat assay confirmed the antioxidant activity and protective effect on oil. That is the protective effect of three natural antioxidants on Eucommia ulmoides seed oil is better than BHT and myricetin shows the optimal comprehensive performance. The induction period of myricetin/lipid system increased 164.5% compared with the control. The experimental results are in good consistent with the simulation predictions.