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题名: Systematic study on the mechanism of aldehyde oxidation to carboxylic acid by cytochrome P450
作者: Liu, Xiaojing;  Wang, Yong;  Han, Keli
通讯作者: 韩克利
关键词: P450 ;  compound I ;  aldehyde ;  hydroxylation
刊名: JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
发表日期: 2007-09-01
DOI: 10.1007/s00775-007-0277-z
卷: 12, 期:7, 页:1073-1081
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Physical Sciences
类目[WOS]: Biochemistry & Molecular Biology ;  Chemistry, Inorganic & Nuclear
研究领域[WOS]: Biochemistry & Molecular Biology ;  Chemistry
英文摘要: The mechanism of aldehyde to carboxylic acid conversion catalyzed by P450 enzymes via a series of reactions was studied systematically for the first time with density functional theory calculations. A two-state reactivity mechanism has been proposed, which can be adopted for many aldehyde oxidation reactions catalyzed by P450 enzymes. The mechanism involves initial hydrogen abstraction as the rate-limiting step and this is followed by steps of oxygen rebound without barriers owing to the quick recombination of the resultant radical species. Meanwhile, in an attempt to explore whether there exist some rules for the hydroxylation of aldehyde substrates by P450, the transition state barriers of the rate-limiting step for a series of aldehyde hydroxylation reactions have been compared. A predictive pattern of extended barrier/bond energy correlation for different hydroxylations of aldehyde substrates by P450 has been established, which was further confirmed to be a reliable reactivity scale by experimental results.
关键词[WOS]: C-H HYDROXYLATION ;  2-STATE REBOUND MECHANISM ;  COMPOUND-I ;  ALKANE HYDROXYLATION ;  MICROSOMAL CYTOCHROME-P450 ;  THEORETICAL PERSPECTIVE ;  HORSERADISH-PEROXIDASE ;  ELECTRONIC-STRUCTURE ;  REACTIVITY PATTERNS ;  MODEL REACTIONS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000249213800012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99129
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Xiaojing,Wang, Yong,Han, Keli. Systematic study on the mechanism of aldehyde oxidation to carboxylic acid by cytochrome P450[J]. JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY,2007,12(7):1073-1081.
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