Molecular Docking Results Facilitate the Elucidation of Lipid Antioxidant Properties and SOD Activity of Resveratrol Butyrate Esters 3,4′‐di‐O‐Butanoylresveratrol (ED2) and 3‐O‐Butanoylresveratrol (ED4)

Resveratrol butyrate esters (RBEs) are novel derivatives synthesized through the esterification of resveratrol (RSV) and butyric acid. Among these, 3,4′‐di‐O‐butanoylresveratrol (ED2) and 3‐O‐butanoylresveratrol (ED4) have been identified as abundant compounds with proven efficacy in inhibiting H 2 O 2 ‐induced cellular antioxidant damage. This study investigated the impact of ED2 and ED4 on the antioxidant properties of lipids, the activities of antioxidant enzymes, and their structural disparities. This study showed that ED2 and ED4 were preferred over RSV in preventing the oxidative performances of corn oil, β‐carotene, and low‐density lipoprotein (LDL). In addition, superoxide dismutase (SOD) activity was dose‐dependent, and ED4 was superior to ED2. Molecular docking analysis of RSV, ED2, and ED4 in simulated SOD revealed that within the active region of SOD, ED2 displayed greater hydrophobic interactions with Asp11 and Cys55 amino acids compared to ED4. Moreover, the molecular docking analysis reveals that ED4 exhibits superior stability and antioxidant activity compared to ED2, elucidating this bonding phenomenon’s rationale. Notably, the butyrate esterification modification of RSV does not compromise the antioxidant activity. The findings of this study suggest that the presence of the retained 4′‐OH group in ED4 may confer potential antioxidant properties, thereby indicating its possible application as a functional food ingredient or supplement.