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

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

卷:20

Article

Ferrebee, Alysia²  Rodriguez, Alice L.^3,4  Conn, P. Jeffrey^3,4  Meiler, Jens¹ 

[1] Vanderbilt Univ, Dept Chem, Struct Biol Ctr, Nashville, TN 37232 USA

[2] Howard Univ, Dept Biol, Washington, DC 20059 USA

[3] Vanderbilt Univ, Dept Pharmacol, Med Ctr, Nashville, TN 37232 USA

[4] Vanderbilt Program Drug Discovery, Nashville, TN 37232 USA

关键词: Metabotropic;    mGluR(5);    Allosteric;    QSAR;   

DOI  :  10.1016/j.bmcl.2010.07.061

来源: Elsevier

【 摘 要 】

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. (C) 2010 Elsevier Ltd. All rights reserved.

【 授权许可】

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