马酚的c环氢有助于清除自由基吗?

IF 0.5 Q4 ENGINEERING, MULTIDISCIPLINARY

Journal of the Serbian Society for Computational Mechanics Pub Date : 2020-06-01 DOI:10.24874/JSSCM.2020.01.05

Ana D. Amic, D. Milenković, J. M. Markovic, Z. Marković

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引用次数: 3

摘要

利用M06-2X/6-311++G（d，p）水平的理论，结合TST和Eckart隧道修正法估算速率常数，研究了肠道微生物群从大豆异黄酮大豆黄酮中提取的生理活性雌马酚分子的自由基清除能力。雌酚的酚氢被认为比C环氢更容易被提取。这一发现与最近提出的相反，但与类黄酮化学和酚类O−H与C−H反应性相关的众所周知的事实一致。

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DO EQUOL’S C-RING HYDROGENS CONTRIBUTE TO FREE RADICAL SCAVENGING?

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.

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来源期刊

Journal of the Serbian Society for Computational Mechanics ENGINEERING, MULTIDISCIPLINARY-

CiteScore

0.90

自引率

0.00%

发文量