Origin of Site Selectivity in Toluene Hydroxylation by Cytochrome P450 Enzymes,The Journal of Organic Chemistry

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Origin of Site Selectivity in Toluene Hydroxylation by Cytochrome P450 Enzymes
The Journal of Organic Chemistry ( IF 3.3 ) Pub Date : 2021-09-17 , DOI: 10.1021/acs.joc.1c01295
Xuan Wu ₁ , Yu Chen ₁ , Xin Wang ₂ , Wanqing Wei ₁ , Yong Liang ₁

Affiliation

Computational studies are utilized to reveal factors that determine the site selectivity in toluene hydroxylation by cytochrome P450 enzymes (CYPs). The DFT-computed inherent barriers suggest that the priority of product formation is in the order of benzyl alcohol > ortho- ≈ para- > meta-cresol. However, the specific size and shape of the cavities at the active sites of different CYPs dramatically affect the binding orientation of toluene, and thus, the site selectivity can be reordered.

中文翻译：

细胞色素 P450 酶对甲苯羟基化中位点选择性的起源

计算研究用于揭示决定细胞色素 P450 酶 (CYPs) 对甲苯羟基化的位点选择性的因素。DFT 计算的固有障碍表明，产物形成的优先顺序是苯甲醇 >邻- ≈对- >间甲酚。然而，不同CYPs活性位点空腔的具体大小和形状会显着影响甲苯的结合方向，因此位点选择性可以重新排序。

更新日期：2021-10-01

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