Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1204, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2019.127509
Keywords
Anthocyanin; Antioxidant activity; Density functional theory; Substituent effect
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Funding
- National Natural Science Foundation of China [31801458]
- Talent introduction program of Sichuan University of science and engineering [2017RCL24]
- Key research program of Sichuan Province [2019YFN0016]
- Solid-state Fermentation Resource Utilization Key Laboratory of Sichuan Province [2016GTJ004]
- Liquor making biology technology and application of Key Laboratory Program of Sichuan Province, China [NJ2017-04]
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This study aimed to investigate the antioxidant properties of four anthocyanins from purple potato. The antioxidant activities were evaluated using the DPPH radical scavenging ability assay and the ability to inhibit lipid peroxidation. All of the tested anthocyanins showed good antioxidant activities. Also, two main antioxidative mechanisms, including H atom transfer (HAT) and single electron transfer (CT), were examined at the B3LYP/6-31G(d) level of theory. The results showed 4'-OH possessed lower bond dissociation enthalpy (BDE) values compared with that of other OH groups. All anthocyanins were demonstrated that can be used as good candidates to donate an H atom to give rise to originate stable radical species. Among all investigated molecules, resveratrol exhibited the lowest ionization potential (IP). And four anthocyanins displayed significantly various IP values after substituted with glycoside ligand. Analysis of necessary pharmacophores by the molecular simplification method suggested that the synergetic effect of simplified models was responsible for the antioxidative activity. (C) 2019 Published by Elsevier B.V.
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