3D-QSAR CoMFA study of benzoxazepine derivatives as mGluR(5) positive allosteric modulators

作者：Lowe Edward W Jr; Ferrebee Alysia; Rodriguez Alice L; Conn P Jeffrey; Meiler Jens^*

来源：Bioorganic & Medicinal Chemistry Letters, 2010, 20(19): 5922-5924.

DOI：10.1016/j.bmcl.2010.07.061

• Metabotropic
• mGluR(5)
• Allosteric
• QSAR

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.

• 出版日期2010-10-1