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Title

Study of E/Z isomerization in a series of novel non-ligand binding pocket androgen receptor antagonists

AuthorsBlanco, F.; Egan, B.; Caboni, L.; Elguero, José ; O'Brien, J.; McCabe, T.; Fayne, D.; Meegan, M.J.; Lloyd, D.G.
Issue Date2012
PublisherAmerican Chemical Society
CitationJournal of Chemical Information and Modeling 52: 2387- 2397 (2012)
AbstractWe 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. © 2012 American Chemical Society.
URIhttp://hdl.handle.net/10261/63762
DOI10.1021/ci300299n
Identifiersdoi: 10.1021/ci300299n
issn: 1549-9596
e-issn: 1549-960X
Appears in Collections:(IQM) Artículos
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