Do two oxidants (ferric-peroxo and ferryl-oxo species) act in the biosynthesis of estrogens? A DFT calculation

Wang Xiang-Yun; Yan Hui-Min; Han Yan-Li; Zhang Zhu-Xia; Zhang Xiao-Yun; Yang Wen-Jing; Guo Zhen; Li Yan-Rong

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Do two oxidants (ferric-peroxo and ferryl-oxo species) act in the biosynthesis of estrogens? A DFT calculation

机译：做两种氧化剂（Ferric-peroxo和erryl-oxo物种）在雌激素的生物合成中起作用吗？ DFT计算

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Density functional theory calculations were performed in order to reveal the mysterious catalytic step of the biosynthesis of estrogens. The results indicated two reactive oxidants, ferric-peroxo and ferryl-oxo (compound I) species, to participate in the conversion of androgens to estrogens. The ferric-peroxo species was determined, according to our derived mechanism, to act in the oxidation of 19-OH androgen to yield the 19,19-gem-diol intermediate and generate the ferryl-oxo (compound I) species. This species was then modeled to effect, in the final step, an abstraction of H from an O-H group of 19,19-gem-diol to give the experimentally observed products. We considered our new mechanistic scenario to reasonably explain the latest experimental observations and to provide deep insight complementing the newly accepted compound I (Cpd I) mechanism.

机译：进行密度功能理论计算，以揭示雌激素生物合成的神秘催化步骤。结果表明了两种反应性氧化剂，铁 - 过氧化物和氧化氢（化合物I）物种，参与雌激素的转化为雌激素。根据我们的衍生机制，测定Ferric-Peroxo物种，以在19-OH雄激素的氧化中起作用，得到19,19-17-二醇中间体并产生芳烃 - 氧代（化合物I）物种。然后将该物种建模以在最后一步中效果，从19,19颗粒二醇的O-H群中提取H，以提供实验观察到的产品。我们考虑了新的机制情景，合理地解释了最新的实验观察，并提供了深入的洞察，补充了新接受的化合物I（CPD i）机制。

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《RSC Advances》 |2018年第27期|共6页
作者
Wang Xiang-Yun; Yan Hui-Min; Han Yan-Li; Zhang Zhu-Xia; Zhang Xiao-Yun; Yang Wen-Jing; Guo Zhen; Li Yan-Rong;
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作者单位

Taiyuan Univ Technol Coll Mat Sci &

Engn Key Lab Interface Sci &

Engn Adv Mat Minist Educ Taiyuan 030024 Shanxi Peoples R China;

Taiyuan Univ Technol Coll Mat Sci &

Engn Key Lab Interface Sci &

Engn Adv Mat Minist Educ Taiyuan 030024 Shanxi Peoples R China;

Taiyuan Univ Technol Coll Mat Sci &

Engn Key Lab Interface Sci &

Engn Adv Mat Minist Educ Taiyuan 030024 Shanxi Peoples R China;

Taiyuan Univ Technol Coll Mat Sci &

Engn Key Lab Interface Sci &

Engn Adv Mat Minist Educ Taiyuan 030024 Shanxi Peoples R China;

Taiyuan Univ Technol Coll Mat Sci &

Engn Key Lab Interface Sci &

Engn Adv Mat Minist Educ Taiyuan 030024 Shanxi Peoples R China;

Taiyuan Univ Technol Coll Mat Sci &

Engn Key Lab Interface Sci &

Engn Adv Mat Minist Educ Taiyuan 030024 Shanxi Peoples R China;

Taiyuan Univ Technol Coll Mat Sci &

Engn Key Lab Interface Sci &

Engn Adv Mat Minist Educ Taiyuan 030024 Shanxi Peoples R China;

Taiyuan Univ Technol Dept Earth Sci &

Engn Taiyuan 030024 Shanxi Peoples R China;

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中图分类化学;
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1. Do two oxidants (ferric-peroxo and ferryl-oxo species) act in the biosynthesis of estrogens? A DFT calculation [J] . Wang Xiang-Yun, Yan Hui-Min, Han Yan-Li, RSC Advances . 2018,第27期

机译：做两种氧化剂（Ferric-peroxo和erryl-oxo物种）在雌激素的生物合成中起作用吗？ DFT计算
2. The Second Step of the Nitric Oxide Synthase Reaction: Evidence for Ferric-Peroxo as the Active Oxidant [J] . Joshua J. Woodward, Michelle M. Chang, Nathaniel I. Martin, Journal of the American Chemical Society . 2009,第8期

机译：一氧化氮合酶反应的第二步：铁-过氧化物作为活性氧化剂的证据
3. Montecrinanes A-C: Triterpenes with an Unprecedented Rearranged Tetracyclic Skeleton from Celastrus vulcanicola. Insights into Triterpenoid Biosynthesis Based on DFT Calculations [J] . Purino Martin, Ardiles Alejandro E., Callies Oliver, Chemistry: A European journal . 2016,第22期

机译：Montecrinanes A-C：三萜烯，具有来自Celastrus vulcanicola的前所未有的重排四环骨架。基于DFT计算的三萜类生物合成见解
4. Spatial Configurations of Ti- and Ni- Species Catalyzing Complex Metal Hydrides: X-Ray Absorption Studies and First-Principles DFT and MD Calculations [C] . A. Yu. Ignatov, J. Graetz, S. Chaudhuri, International Conference on X-ray Absorption Fine Structure . 2007

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Do two oxidants (ferric-peroxo and ferryl-oxo species) act in the biosynthesis of estrogens? A DFT calculation

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