Comparison on inhibitory effect and mechanism of inhibitors on sPPO and mPPO purified from 'Lijiang snow' peach by combining multispectroscopic analysis, molecular docking and molecular dynamics simulation.
Comparison on inhibitory effect and mechanism of inhibitors on sPPO and mPPO purified from 'Lijiang snow' peach by combining multispectroscopic analysis, molecular docking and molecular dynamics simulation.
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结合多光谱分析、分子对接和分子动力学模拟，比较抑制剂对‘丽江雪’桃纯化的sPPO和mPPO的抑制效果及机制。
DOI：
10.1016/j.foodchem.2022.134048
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发表时间：
2022-08
期刊：
影响因子：
8.8
通讯作者：
Linyan Zhou
中科院分区：
文献类型：
--
作者：
Hengle Zhou;Shenke Bie;Jian Li;Lei Yuan;Linyan Zhou
采用多光谱分析和计算机模拟相结合的方法，研究了L-半胱氨酸、还原型谷胱甘肽和硫脲对可溶性多酚氧化酶（sPPO）和L-半胱氨酸、还原型谷胱甘肽、硫脲、茴香醛和肉桂醛对膜结合型多酚氧化酶（mPPO）的抑制机理。还原型谷胱甘肽表现出最强的抑制作用，IC 50分别为0.46和0.94 mM。多光谱分析结果表明，所有抑制剂都是通过破坏二级和三级结构来抑制活性，其中sPPO的结构更易受到影响。对接表明，氢键和金属接触分别是抑制剂与sPPO和mPPO结合的主要驱动力。模拟结果表明，sPPO-抑制剂体系比mPPO-抑制剂体系波动更大，更容易抑制sPPO活性。本研究揭示了sPPO和mPPO的结构差异导致抑制剂在分子水平上对PPO的抑制机理不同，为果蔬加工中抑制剂的选择提供了指导。
The inhibition mechanisms of soluble PPO (sPPO) by l-cysteine, reduced glutathione and thiourea, and membrane-bound (mPPO) by l-cysteine, reduced glutathione, thiourea, anisaldehyde and cinnamaldehyde were investigated by combining multispectroscopic analysis and computational simulations. Reduced glutathione showed the strongest inhibitory effect, with IC50 of 0.46 and 0.94 mM, respectively. The multispectral results showed that all inhibitors inhibited activity by destroying the secondary and tertiary structure, and the structure of sPPO were more easily affected. Docking showed that hydrogen bond and metal contact were the main driving force for inhibitors binding to sPPO and mPPO, respectively. Simulation showed that sPPO-inhibitor system had more fluctuation than mPPO-inhibitor system, indicating easier inhibition of sPPO activity. This work revealed that the structural differences between sPPO and mPPO led to different inhibition mechanisms of PPOs by inhibitors at the molecular level, which could provide the guidance for the selection of inhibitors in fruit and vegetable processing.
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影响因子：
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作者：
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