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Please use this identifier to cite or link to this item: http://dspace.utalca.cl/handle/1950/8892

Title: Insights into the structure of urea-like compounds as inhibitors of the juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta: Analysis of the binding modes and structure-activity relationships of the inhibitors by docking and CoMFA calculations
Authors: Garriga, M.
Caballero, J.
Keywords: Juvenile hormone epoxide hydrolase inhibitors
Docking; Quantitative structure-activity relationship
QSAR alignment
Issue Date: Mar-2011
Citation: CHEMOSPHERE Volume: 82 Issue: 11 Pages: 1604-1613 DOI: 10.1016/j.chemosphere.2010.11.048
Abstract: Substituted urea compounds are well-known as potent inhibitors of juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta. Docking simulations of 47 derivatives inside JHEH were performed to gain insight into the structural characteristics of these complexes. The obtained orientations show a strong similitude with the observed in the known X-ray crystal structures of human soluble epoxide hydrolase (sEH) complexed with dialkylurea inhibitors. In addition, the predicted inhibitor concentration (IC(50)) of the above-mentioned compounds as JHEH inhibitors were obtained by a quantitative structure-activity relationship (QSAR) method by using comparative molecular field analysis (CoMFA) applied to aligned dataset. The best models included steric and electrostatic fields and had adequate predictive abilities. In addition, these models were used to predict the activity of an external test set of compounds that was not used for building the model. Furthermore, plots of the CoMFA fields allowed conclusions to be drawn for the choice of suitable inhibitors. (C) 2010 Elsevier Ltd. All rights reserved.
Description: Garriga, M (Garriga, Miguel)2; Caballero, J (Caballero, Julio)1... Univ Talca, Fac Ingn Bioinformat, Ctr Bioinformat & Simulac Mol, Talca, Chile 2. Univ Talca, Fa Ciencias Agr, Talca, Chile
URI: http://dspace.utalca.cl/handle/1950/8892
ISSN: 0045-6535
Appears in Collections:Artículos en publicaciones ISI - Universidad de Talca

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