التفاصيل البيبلوغرافية
| العنوان: |
A DFT Study on the Kinetics of HOO • , CH 3 OO • , and O 2 •− Scavenging by Quercetin and Flavonoid Catecholic Metabolites. |
| المؤلفون: |
Amić, Ana, Mastiľák Cagardová, Denisa |
| المصدر: |
Antioxidants; Jun2023, Vol. 12 Issue 6, p1154, 17p |
| مصطلحات موضوعية: |
FLAVONOIDS, QUERCETIN, CHARGE exchange, METABOLITES, PHENOXIDES, RADICALS (Chemistry) |
| مستخلص: |
Reaction kinetics have been theoretically examined to ascertain the potency of quercetin (Q) and flavonoid catecholic metabolites 1–5 in the inactivation of HOO•, CH3OO•, and O2•− under physiological conditions. In lipidic media, the k overall TST / Eck rate constants for the proton-coupled electron transfer (PCET) mechanism indicate the catecholic moiety of Q and 1–5 as the most important in HOO• and CH3OO• scavenging. 5-(3,4-Dihydroxyphenyl)-γ-valerolactone (1) and alphitonin (5) are the most potent scavengers of HOO• and CH3OO•, respectively. The k overall Mf rate constants, representing actual behavior in aqueous media, reveal Q as more potent in the inactivation of HOO• and CH3OO• via single electron transfer (SET). SET from 3-O− phenoxide anion of Q, a structural motif absent in 1–5, represents the most contributing reaction path to overall activity. All studied polyphenolics have a potency of O2•− inactivation via a concerted two-proton–coupled electron transfer (2PCET) mechanism. The obtained results indicate that metabolites with notable radical scavenging potency, and more bioavailability than ingested flavonoids, may contribute to human health-promoting effects ascribed to parent molecules. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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