PMID- 36067690
OWN - NLM
STAT- MEDLINE
DCOM- 20220922
LR  - 20220926
IS  - 1873-7072 (Electronic)
IS  - 0308-8146 (Linking)
VI  - 400
DP  - 2023 Jan 30
TI  - 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.
PG  - 134048
LID - S0308-8146(22)02010-6 [pii]
LID - 10.1016/j.foodchem.2022.134048 [doi]
AB  - 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.
CI  - Copyright (c) 2022 Elsevier Ltd. All rights reserved.
FAU - Zhou, Hengle
AU  - Zhou H
AD  - Faculty of Food Science and Engineering, Kunming University of Science and 
      Technology, Kunming, Yunnan Province 650500, China.
FAU - Bie, Shenke
AU  - Bie S
AD  - Faculty of Food Science and Engineering, Kunming University of Science and 
      Technology, Kunming, Yunnan Province 650500, China.
FAU - Li, Jian
AU  - Li J
AD  - Faculty of Food Science and Engineering, Kunming University of Science and 
      Technology, Kunming, Yunnan Province 650500, China.
FAU - Yuan, Lei
AU  - Yuan L
AD  - Faculty of Food Science and Engineering, Kunming University of Science and 
      Technology, Kunming, Yunnan Province 650500, China.
FAU - Zhou, Linyan
AU  - Zhou L
AD  - Faculty of Food Science and Engineering, Kunming University of Science and 
      Technology, Kunming, Yunnan Province 650500, China. Electronic address: 
      zhoulinyan916@hotmail.com.
LA  - eng
PT  - Journal Article
DEP - 20220830
PL  - England
TA  - Food Chem
JT  - Food chemistry
JID - 7702639
RN  - EC 1.10.3.1 (Catechol Oxidase)
RN  - GAN16C9B8O (Glutathione)
RN  - GYV9AM2QAG (Thiourea)
RN  - K848JZ4886 (Cysteine)
SB  - IM
MH  - Catechol Oxidase/metabolism
MH  - Cysteine/metabolism
MH  - Glutathione/metabolism
MH  - Molecular Docking Simulation
MH  - Molecular Dynamics Simulation
MH  - *Prunus persica/metabolism
MH  - Thiourea
OTO - NOTNLM
OT  - Inhibition mechanism
OT  - Molecular docking
OT  - Molecular dynamics simulation
OT  - Polyphenol oxidase
COIS- Declaration of Competing Interest The authors declare that they have no known 
      competing financial interests or personal relationships that could have appeared 
      to influence the work reported in this paper.
EDAT- 2022/09/07 06:00
MHDA- 2022/09/23 06:00
CRDT- 2022/09/06 18:24
PHST- 2022/01/15 00:00 [received]
PHST- 2022/08/08 00:00 [revised]
PHST- 2022/08/26 00:00 [accepted]
PHST- 2022/09/07 06:00 [pubmed]
PHST- 2022/09/23 06:00 [medline]
PHST- 2022/09/06 18:24 [entrez]
AID - S0308-8146(22)02010-6 [pii]
AID - 10.1016/j.foodchem.2022.134048 [doi]
PST - ppublish
SO  - Food Chem. 2023 Jan 30;400:134048. doi: 10.1016/j.foodchem.2022.134048. Epub 2022 
      Aug 30.