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Publication

Title:Study of E/Z Isomerization in a Series of Novel Non-ligand Binding Pocket Androgen Receptor Antagonists
Authors:Blanco F, Egan B, Caboni L, Elguero J, O'Brien J, McCabe T, Fayne D, Meegan MJ, Lloyd DG., 2012
Abstract: We report the conformational analysis of a series of 3-hydroxy-N′-((naphthalen-2-yl)methylene)naphthalene-2-carbohydrazides. This class of compounds has recently been reported as androgen receptor (AR)-coactivator disruptors for potential application in prostate cancer therapy. Definition of the E/Z isomerism around the imine linker group (hydrazide) is significant from a mechanistic point of view. A detailed study using theoretical calculations coupled with experimental techniques has allowed us determine an initial preference for the E isomer. The biological activity of newly synthesized compounds at the androgen receptor, along with a series of structural analogs, was determined and provides the basis for preliminary qualitative structure–activity relationship analysis.
ICHEC Project:Study of Weak Interactions in Protein-Ligand Models using Quantum Mechanical Calculations to Aid the Design of Novel LXRalpha Modulators.
Publication:J Chem Inf Model. 2012;52(9):2387-97
URL: http://pubs.acs.org/doi/abs/10.1021/ci300299n
Status: Published

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