3D-QSAR CoMFA study of benzoxazepine derivatives as mGluR5 positive allosteric modulators.

Lowe EW, Ferrebee A, Rodriguez AL, Conn PJ, Meiler J
Bioorg Med Chem Lett. 2010 20 (19): 5922-4

PMID: 20732812 · PMCID: PMC2943337 · DOI:10.1016/j.bmcl.2010.07.061

Positive allosteric modulation of the metabotropic glutamate receptor subtype 5 was studied by conducting a comparative molecular field analysis on 118 benzoxazepine derivatives. The model with the best predictive ability retained significant cross-validated correlation coefficients of q(2) = 0.58 (r(2) = 0.81) yielding a standard error of 0.20 in pEC(50) for this class of compounds. The subsequent contour maps highlight the structural features pertinent to the bioactivity values of benzoxazepines.

Copyright © 2010 Elsevier Ltd. All rights reserved.

MeSH Terms (9)

Allosteric Regulation Benzoxazines Drug Design Models, Chemical Models, Molecular Quantitative Structure-Activity Relationship Receptor, Metabotropic Glutamate 5 Receptors, Metabotropic Glutamate Static Electricity

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