中国果菜2024，Vol.44Issue(12)：13-19,7.DOI:10.19590/j.cnki.1008-1038.2024.12.003
基于分子动力学模拟的超高压联合天然抑制剂钝化多酚氧化酶活性的机制解析
Mechanism Analysis of Passivation of Polyphenol Oxidase Activity by Ultra-high Pressure Combined with Natural Inhibitors Based on Molecular Dynamics Simulation
摘要
Abstract
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.关键词
分子动力学模拟/超高压/天然抑制剂/多酚氧化酶/机制Key words
Molecular dynamics simulation/ultra-high pressure/natural inhibitors/polyphenol oxidase/mechanism分类
轻工纺织引用本文复制引用
田学智,龚超云,闫福泉,王永涛..基于分子动力学模拟的超高压联合天然抑制剂钝化多酚氧化酶活性的机制解析[J].中国果菜,2024,44(12):13-19,7.基金项目
贵州省科技计划项目(黔科合成果[2022]一般024) （黔科合成果[2022]一般024）
