Mechanism Analysis of Passivation of Polyphenol Oxidase Activity by Ultra-high Pressure Combined with Natural Inhibitors Based on Molecular Dynamics Simulation
High-pressure processing(HPP)is a common technology of non-thermal food processing technology.However,it is challenging to inactivate endogenous enzymes related to food quality,such as polyphenol oxidase(PPO),which leads to enzymatic deterioration of products during their shelf life.In this study,the effects of HPP treatment combined with epigallocatechin gallate(EGCG),ferulic acid(FA),and cyanidin-3-O-glucoside(C3G)on PPO activity were investigated,and molecular dynamics simulations(MD)was used to elucidate potential molecular binding mechanisms.Results indicated that all three inhibitors could inhibit PPO activity in a concentration-dependent manner,with EGCG and C3G demonstrating greater efficacy than FA.Compared to HPP treatment alone,the combined treatment of various inhibitors with HPP all significantly reduced PPO activity.Notably,the residual activity of sample treated with 4.5×10-4 mol/L EGCG exhibited only(12.98±0.24)%after treatment at 600 MPa for 20 minutes,indicating an near-complete inactivation.Molecular dynamics simulation results revealed that the combined treatment of HPP and EGCG enhanced the unfolding and hydration of PPO,stabilized the binding between EGCG and PPO,and might result in the burial of the active site,ultimately leading to a decrease in its activity.In conclusion,the combined treatment of HPP and natural inhibitors shows promise for completely inactivating PPO,which is expected to address the application limitations of HPP.
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