Journal article
Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
Abstract
The mechanisms of human soluble epoxide hydrolase (sEH) and the corresponding epoxide hydrolase enzyme from Mycobacterium tuberculosis (EHB) are studied computationally, using the quantum mechanics/molecular mechanics (QM/MM) method. To do this, we modeled the alkylation and the hydrolysis steps of three substrates: trans-1,3-diphenylpropene oxide, trans-stilbene oxide and cis-stilbene oxide. Studying the regioselectivity for …
Authors
Rabi S; Patel AHG; Burger SK; Verstraelen T; Ayers PW
Journal
Structural Chemistry, Vol. 28, No. 5, pp. 1501–1511
Publisher
Springer Nature
Publication Date
10 2017
DOI
10.1007/s11224-017-0982-3
ISSN
1040-0400