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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/1011
Title: Do Equol's C-ring hydrogens contribute to free radical scavenging?
Authors: Amić, Ana
Milenković, Dejan
Dimitrić Marković, Jasmina 
Marković, Zoran
Keywords: Equol;FHAT mechanism;Free radical scavenging;Tunneling
Issue Date: 1-Jan-2020
Journal: Journal of the Serbian Society for Computational Mechanics
Abstract: 
Free radical scavenging potency of physiologically active equol molecule, derived by gut microbiota from soy isoflavone daidzein, was investigated by using M06-2X/6-311++G(d, p) level of theory, accompanied with the TST and Eckart tunneling corrections for the estimation of rate constants. Phenolic hydrogens of equol are recognized as much more abstractable than C-ring hydrogens. This finding is opposite to the one very recently suggested, but in accordance with well-known facts related to the flavonoid chemistry and phenolic O-H vs C-H reactivity.
URI: https://dspace.ffh.bg.ac.rs/handle/123456789/1011
ISSN: 1820-6530
DOI: 10.24874/jsscm.2020.01.05
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University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry