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

✍ Scribed by Edward W. Lowe Jr.; Alysia Ferrebee; Alice L. Rodriguez; P. Jeffrey Conn; Jens Meiler

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 373 KB
• Volume: 20
• Category: Article
• ISSN: 0960-894X
• DOI: 10.1016/j.bmcl.2010.07.061

✦ Synopsis

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.