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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Theoretical Study of the Mechanism of Acetaldehyde Hydroxylation by Compound I of CYP2E1
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Theoretical Study of the Mechanism of Acetaldehyde Hydroxylation by Compound I of CYP2E1

机译：CYP2E1化合物I对乙醛羟化反应机理的理论研究

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摘要

Recent experimental studies revealed that cytochrome P450 2E1 (CYP2E1) could metabolize not only ethanol but also its primary product,acetaldehyde,accompanying the well-known acetaldehyde dehydrogenases (ALDH) in the metabolism of acetaldehyde.Mechanistic aspects of acetaldehyde hydroxylation by Compound I model active species of CYP2E1 were investigated by means of B3LYP DFT calculations in the present paper.Our study results demonstrate that acetaldehyde hydroxylation by CYP2E1 is in accord with the effectively concerted mechanisms both on the high quartet spin state (HS) and on the low doublet spin state (LS).The rate-limiting step is H-abstraction,and the activation energy is about 11.7approx 14.0 kcal/mol on the quartet (doublet) reaction route,which is about one-half to one-third of that needed by methane hydroxylation.The phenomenon that the HS and LS reaction routes are both effectively concerted was shown for the first time to occur in trans-2-phenyl-iso-propylcyclopropane hydroxylation by Kumar et al.(see Figure 7 in the paper of Kumar,D.;de Visser,S.P.;Sharma,P.K.;Cohen,S.;Shaik,S.J.Am.Chem.Soc.2004,726,1907) and was confirmed in our work of acetaldehyde hydroxylation by cytochrome P450.Theoretical exploration of the HS O-rebound barrier degradation is also presented in the present paper on the basis of Shaik's valence bond (VB) model.
机译：最近的实验研究表明，细胞色素P450 2E1（CYP2E1）不仅可以代谢乙醇，而且还可以代谢乙醛的主要产物乙醛，并与乙醛的代谢过程中的乙醛脱氢酶（ALDH）一起代谢。通过B3LYP DFT计算研究了CYP2E1的种类。我们的研究结果表明，CYP2E1在高四重旋态和低双重旋态下的乙醛羟化反应均符合有效的协同机制。 （LS）。限速步骤是H萃取，在四重（双峰）反应路线上的活化能约为11.7约14.0 kcal / mol，约为甲烷所需活化能的一半至三分之一首次证明在反式-2-苯基-异丙基环丙烷水合物中发生了HS和LS反应路径均有效协调的现象Kumar等人（参见Kumar，D。; de Visser，SP; Sharma，PK; Cohen，S。; Shaik，SJAm.Chem.Soc.2004,726,1907的论文中的图7）本文还基于Shaik的价键（VB）模型，对HS O回弹屏障的降解进行了理论探索。

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