Metabolism of arene substrates on iron site in cytochrome P450: Quantum chemical DFT modeling

机译：细胞色素P450中铁位点上芳烃底物的代谢：量子化学DFT建模

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CYP3A4 mediated metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide is studied by DFT modeling; the important issue is substantial lowering of the activation energy for the rate-determining step by hyperconjugation of lone electron pair on nitrogen of o-substituent in phenyl ring.

机译：通过DFT模型研究了CYP3A4介导的（S）-N- [1-（3-吗啉-4-基苯基）乙基] -3-苯基丙烯酰胺的代谢。重要的问题是通过苯环中o-取代基的氮上的孤电子对的超共轭，显着降低用于速率确定步骤的活化能。

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《Advances in Computational Methods in Sciences and Engineering 2005 vol.4B; Lecture Series on Computer and Computational Sciences; vol.4B》|2005年|P.1367-1370|共4页
会议地点 Loutraki(GR)
作者
E. Broclawik; S. Abdul Rajjak; M. Ismael; H. Tsuboi; M. Koyama; M. Kubo; C. A. Del Carpio; A. Miyamoto;
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Inst. of Catalysis Polish Academy of Sciences;

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DFT modeling; CYP3A4 drug metabolism; reaction mechanism; C-H activation;

机译：DFT建模； CYP3A4药物代谢;反应机理C-H激活;

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专利

1. Evaluation of atypical cytochrome P450 kinetics with two-substrate models: Evidence that multiple substrates can simultaneously bind to cytochrome P450 active sites [J] . Korzekwa KR., Shou M., Ogai A., Biochemistry . 1998,第12期

机译：使用两底物模型评估非典型细胞色素P450动力学：多种底物可同时结合至细胞色素P450活性位点的证据
2. Sigmoidal kinetic model for two co-operative substrate-binding sites in a cytochrome P450 3A4 active site: an example of the metabolism of diazepam and its derivatives. [J] . Shou M, Mei Q, Ettore MW Jr, The Biochemical Journal . 1999,第Pta3期

机译：在细胞色素P450 3A4活性位点中两个协作底物结合位点的S形动力学模型：地西di及其衍生物代谢的一个例子。
3. Sigmoidal kinetic model for two co-operative substrate-binding sites in a cytochrome P450 3A4 active site: an example of the metabolism of diazepam and its derivatives [J] . JR. Michael W. ETTORE, Magang SHOU, Qin MEI, The biochemical journal . 1999,第3期

机译：在细胞色素P450 3A4活性位点中两个协作底物结合位点的S形动力学模型：地西epa及其衍生物代谢的一个例子
4. Metabolism of arene substrates on iron site in cytochrome P450: Quantum chemical DFT modeling [C] . E. Broclawik, S. Abdul Rajjak, M. Ismael, Advances in Computational Methods in Sciences and Engineering 2005 vol.4B; Lecture Series on Computer and Computational Sciences; vol.4B . 2005

机译：细胞色素P450中铁位点上芳烃底物的代谢：量子化学DFT建模
5. Part I: Spectroscopic investigations of the heme active site coordination structure of the exogenous ligand-free myoglobin cavity mutant H93G and investigations of H93G-thiolate adducts as structural and mechanistic model systems for cytochrome P450. Part II: Spectroscopic investigations of proximal heme iron ligation in two novel halogenating and dehalogenating peroxidase enzymes isolated from marine sources. [D] . Roach, Mark Patrick. 1997

机译：第一部分：无外源配体的肌红蛋白腔突变体H93G的血红素活性位点配位结构的光谱研究，以及作为细胞色素P450结构和机理模型系统的H93G-硫醇盐加合物的研究。第二部分：从海洋来源分离的两种新型卤化和脱卤过氧化物酶中近端血红素铁连接的光谱研究。
6. Sigmoidal kinetic model for two co-operative substrate-binding sites in a cytochrome P450 3A4 active site: an example of the metabolism of diazepam and its derivatives. [O] . M Shou, Q Mei, M W Ettore Jr, 1999

机译：在细胞色素P450 3A4活性位点中两个协作底物结合位点的S型动力学模型：地西di及其衍生物代谢的一个例子。
7. Sigmoidal kinetic model for two co-operative substrate-binding sites in a cytochrome P450 3A4 active site: an example of the metabolism of diazepam and its derivatives. [O] . Shou, M, Mei, Q, Ettore, M W, 1999

机译：在细胞色素P450 3A4活性位点中两个协作底物结合位点的S型动力学模型：地西di及其衍生物代谢的一个例子。

Metabolism of arene substrates on iron site in cytochrome P450: Quantum chemical DFT modeling

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