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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 |
| Appears in Collections: | Journal Article |
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