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Theoretical Study of the Full Reaction Mechanism of Human Soluble Epoxide Hydrolase by Kathrin H. Hopmann; Fahmi Himo is a Chemistry article available to read on EtoBox.
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## Abstract The complete reaction mechanism of soluble epoxide hydrolase (sEH) has been investigated by using the B3LYP density functional theory method. Epoxide hydrolases catalyze the conversion of epoxides to their corresponding vicinal diols. In our theoretical study, the sEH active site is represented by quantum‐chemical models that are based on the X‐ray crystal structure of human soluble epoxide hydrolase. The __trans__‐substituted epoxide (1__S__,2__S__)‐β‐methylstyrene oxide has been used as a substrate in the theoretical investigation of the sEH reaction mechanism. Both the alkylation and the hydrolytic half‐reactions have been studied in detail. We present the energetics of the reaction mechanism as well as the optimized intermediates and transition‐state structures. Full potential energy curves for the reactions involving nucleophilic attack at either the benzylic or the homo‐benzylic carbon atom of (1__S__,2__S__)‐β‐methylstyrene oxide have been computed. The regioselectivity of epoxide opening has been addressed for the two substrates (1__S__,2__S__)‐β‐methylstyrene oxide and (__S__)‐styrene oxide.
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- Author
- Kathrin H. Hopmann; Fahmi Himo
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 0947-6539)
- Published
- 2006
- Language
- EN
- Field
- Chemistry (Physical Sciences)