期刊
JOURNAL OF MOLECULAR MODELING
卷 21, 期 8, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-015-2758-2
关键词
Free-radical scavenger; Rate constants; Single electron transfer
类别
资金
- DGAPA UNAM [PAPIIT-IN209812]
- projects SEP-CONACyT [167491, 167430]
Free-radical scavenging by tryptophan and eight of its metabolites through electron transfer was investigated in aqueous solution at physiological pH, using density functional theory and the Marcus theory. A test set of 30 free radicals was employed. Thermochemical and kinetic data on the corresponding reactions are provided here for the first time. Two different pathways were found to be the most important: sequential proton loss electron transfer (SPLET) and sequential double proton loss electron transfer (SdPLET). Based on kinetic analyses, it is predicted that the tryptophan metabolites kynurenic acid and xanthurenic acid are the best free-radical scavengers among the tested compounds; they were estimated to be at least 24 and 12 times more efficient than Trolox for scavenging (OOH)-O-center dot. These findings are in line with previous reports suggesting that the antioxidant activity that has been attributed to tryptophan is actually due to its metabolites, and they demonstrate the particular importance of phenolic metabolites to such activity.
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