期刊
FOOD CHEMISTRY
卷 168, 期 -, 页码 464-470出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.foodchem.2014.07.048
关键词
PVPP; Phenolic compounds; Interaction energy; Semi-empirical methods; PM7
资金
- Fondecyt [3120178]
- Fraunhofer Chile Research
- Innova Chile CORFO [FCR-CSB 09CEII-6991]
- CONICYT-PCHA/Doctorado Nacional [2013-21130553, 2013-21130308]
- Anillo (Integracion de la Biologia Estructural al desarrollo de la Bionanotecnologia). [ACT 1107]
Polyvinylpolypyrrolidone (PVPP) is a fining agent, widely used in winemaking and brewing, whose mode of action in removing phenolic compounds has not been fully characterised. The aim of this study was to evaluate the experimental and theoretical binding affinity of PVPP towards six phenolic compounds representing different types of phenolic species. The interaction between PVPP and phenolics was evaluated in model solutions, where hydroxyl groups, hydrophobic bonding and steric hindrance were characterised. The results of the study indicated that PVPP exhibits high affinity for quercetin and catechin, moderate affinity for epicatechin, gallic acid and lower affinity for 4-methylcatechol and caffeic acid. The affinity has a direct correlation with the hydroxylation degree of each compound. The results show that the affinity of PVPP towards phenols is related with frontier orbitals. This work demonstrates a direct correlation between the experimental affinity and the interaction energy calculations obtained through computational chemistry methods. (C) 2014 Elsevier Ltd. All rights reserved.
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