Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and ferulic acid interactions following UHT-like treatment

Condict, L, Kaur, J, Hung, A, Ashton, J and Kasapis, S 2019, 'Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and ferulic acid interactions following UHT-like treatment', Food Hydrocolloids, vol. 89, pp. 351-359.


Document type: Journal Article
Collection: Journal Articles

Title Combined spectroscopic, molecular docking and quantum mechanics study of β-casein and ferulic acid interactions following UHT-like treatment
Author(s) Condict, L
Kaur, J
Hung, A
Ashton, J
Kasapis, S
Year 2019
Journal name Food Hydrocolloids
Volume number 89
Start page 351
End page 359
Total pages 9
Publisher Elsevier
Abstract Temperature induced interactions between β-casein and ferulic acid were investigated under ultra-high temperature (UHT) conditions (140 °C) utilising a variety of spectroscopic methods. Fluorescence measurements indicate that structural alterations to the protein have occurred; the resulting red shift in tryptophan peak fluorescence with increasing concentrations of ferulic acid indicates that the single tryptophan residue has become more exposed to the polar environment. This evidence is further supported by Fourier transform infrared (FTIR) and circular dichroism (CD) measurements showing an increase in irregular and intermediary structural components upon addition of ferulic acid, as well as UV-vis measurements that record an increase in absorption. High performance liquid chromatography (HPLC) work strongly argues that the ferulic acid is bound covalently to the protein post heat treatment. This outcome is in agreement with molecular docking simulations and quantum mechanics calculations that indicate the formation of a covalent bond between ferulic acid and glutamine54 residue of β-casein to create a new adduct.
Subject Food Chemistry and Molecular Gastronomy (excl. Wine)
Keyword(s) β-Casein
Ferulic acid
UHT treatment. Covalent interactions
DOI - identifier 10.1016/j.foodhyd.2018.10.055
Copyright notice © 2018 Published by Elsevier Ltd.
ISSN 0268-005X
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