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3D-QSAR CoMFA study of benzoxazepine derivatives as mGluR5positive allosteric modulators

Authors
Journal
Bioorganic & Medicinal Chemistry Letters
0960-894X
Publisher
Elsevier
Publication Date
Volume
20
Issue
19
Identifiers
DOI: 10.1016/j.bmcl.2010.07.061
Keywords
  • Metabotropic
  • Mglur5
  • Allosteric
  • Qsar

Abstract

Graphical abstract 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.

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