细胞色素P450酶催化芳香族氟化物脱氟作用的见解
Insights into Cytochrome P450 Enzyme Catalyzed Defluorination of Aromatic Fluorides.
作者信息
Zhang Yi, Mokkawes Thirakorn, de Visser Sam P
机构信息
Manchester Institute of Biotechnology, The University of Manchester, 131 Princess Street, Manchester, M17DN, UK.
Department of Chemical Engineering, The University of Manchester, Oxford Road, Manchester, M13 9PL, UK.
出版信息
Angew Chem Int Ed Engl. 2023 Oct 16;62(42):e202310785. doi: 10.1002/anie.202310785. Epub 2023 Sep 8.
Density functional calculations establish a novel mechanism of aromatic defluorination by P450 Compound I. This is achieved via either an initial epoxide intermediate or through a 1,2-fluorine shift in an electrophilic intermediate, which highlights that the P450s can defluorinate fluoroarenes. However, in the absence of a proton donor a strong Fe-F bond can be obtained as shown from the calculations.
密度泛函计算确定了细胞色素P450复合I进行芳环脱氟的新机制。这是通过初始环氧化物中间体或亲电中间体中的1,2-氟迁移实现的，这突出表明细胞色素P450能够使氟代芳烃脱氟。然而，计算结果表明，在没有质子供体的情况下，可以形成强的铁-氟键。
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