3D-QSAR CoMFA study of benzoxazepine derivatives as mGluR5 positive allosteric modulators.
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.
Lowe
Edward W
EW
Center for Structural Biology, Vanderbilt University, Nashville, TN 37232 6600, USA.
Ferrebee
Alysia
A
Rodriguez
Alice L
AL
Conn
P Jeffrey
PJ
Meiler
Jens
J
D000494:Allosteric Regulation; D048588:Benzoxazines / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D064529:Receptor, Metabotropic Glutamate 5; D018094:Receptors, Metabotropic Glutamate / Q000737:chemistry* / Q000378:metabolism; D055672:Static Electricity
D048588:Benzoxazines; D064529:Receptor, Metabotropic Glutamate 5; D018094:Receptors, Metabotropic Glutamate