Estrogen Formation via H-Abstraction from the O-H Bond of gem-Diol by Compound I in the Reaction of CYP19A1: Mechanistic Scenario Derived from Multiscale QM/MM Calculations
文献类型：期刊论文
| 作者 | Xu, Kai1; Wang, Yong2; Hirao, Hajime1 |
| 刊名 | ACS Catalysis
 |
| 出版日期 | 2015 |
| 卷号 | 5期号:7页码:4175-4179 |
| 关键词 | aromatase Cpd I QM/MM H-abstraction PCET |
| ISSN号 | 2155-5435 |
| 通讯作者 | Wang, Yong ; Hirao, Hajime |
| 英文摘要 | Recent experiments suggested that, contrary to traditional belief, the third step of aromatase-catalyzed estrogen formation should be effected by compound I (Cpd I), rather than by ferric peroxide. We performed QM/MM calculations to address the question of how Cpd I drives the aromatization process. Surprisingly, the calculations show that the reaction begins with hydrogen abstraction from the O–H bond of a gem-diol substrate, which is followed by barrierless homolytic C–C bond cleavage and then 1β-H-abstraction. Proton-coupled electron transfer enables the cleavage of the strong O–H bond. Another product, carboxylic acid, can be formed from either the gem-diol or aldehyde. |
| 学科主题 | 物理化学与绿色催化 |
| 收录类别 | SCI |
| 资助信息 | the CINECA award N. HP10BO043N, 2010 for the availability of high performance computing resources and support |
| 语种 | 英语 |
| WOS记录号 | WOS:000357626800033 |
| 公开日期 | 2015-12-24 |
| 源URL | [http://210.77.64.217/handle/362003/18502]  |
| 专题 | 兰州化学物理研究所_OSSO国家重点实验室 |
| 作者单位 | 1.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore 2.Chinese Acad Sci, LICP, Suzhou Res Inst, State Key Lab Oxo Synth & Select Oxidat, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Kai,Wang, Yong,Hirao, Hajime. Estrogen Formation via H-Abstraction from the O-H Bond of gem-Diol by Compound I in the Reaction of CYP19A1: Mechanistic Scenario Derived from Multiscale QM/MM Calculations[J]. ACS Catalysis,2015,5(7):4175-4179. |
| APA | Xu, Kai,Wang, Yong,&Hirao, Hajime.(2015).Estrogen Formation via H-Abstraction from the O-H Bond of gem-Diol by Compound I in the Reaction of CYP19A1: Mechanistic Scenario Derived from Multiscale QM/MM Calculations.ACS Catalysis,5(7),4175-4179. |
| MLA | Xu, Kai,et al."Estrogen Formation via H-Abstraction from the O-H Bond of gem-Diol by Compound I in the Reaction of CYP19A1: Mechanistic Scenario Derived from Multiscale QM/MM Calculations".ACS Catalysis 5.7(2015):4175-4179. |
入库方式： OAI收割
来源：兰州化学物理研究所
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