Journal
FOOD CHEMISTRY
Volume 286, Issue -, Pages 441-448Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.foodchem.2019.02.021
Keywords
Oligopeptides; beta-CD; Supramolecular complex; Molecular docking; ONIOM calculations
Funding
- National Natural Science Foundation of China [31571782, 31771975, 31771941]
- Natural Science Foundation of Chongqing CSTC [cstc2018jcyjAX0765]
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We investigate the formation mechanism of supramolecular complexes of four antioxidant oligopeptides (YW, WY, WYS, and WYSL) with beta-cyclodextrin (beta-CD), hydroxypropyl-beta-cyclodextrin (HP-beta-CD) and 6-O-alpha-maltosyl-beta- cyclodextrin (M-beta-CD) by combined computational and experimental methods. The formation of complexes is determined by UV, IR and DSC, and the rank-ordered acquired stability of the complexes is as follows: WYSL/HP-beta- CD > WYS/HP-beta-CD > WY/HP-beta-CD > YW/M-beta-CD > YW/HP-beta-CD > YW/beta-CD. The H-1 NMR analysis and molecular docking results reveal that the aromatic rings of these oligopeptides are embedded into the cavities of the studied beta-CD and its derivatives, indicating that hydrophobic interaction is a major driving force for the formation of the complexes. We also demonstrate that H-bonds play a key role in maintaining the supramolecular complexes. In addition, the results of the antioxidant assay indicate that the radical scavenging capacity of the oligopeptides is enhanced by the CD-based inclusion.
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