苯并恶嗪衍生物作为 mGluR5 正变构调节剂的 3D-QSAR CoMFA 研究。
3D-QSAR CoMFA study of benzoxazepine derivatives as mGluR5 positive allosteric modulators.
机构信息
Center for Structural Biology, Vanderbilt University, Nashville, TN 37232 6600, USA.
出版信息
Bioorg Med Chem Lett. 2010 Oct 1;20(19):5922-4. doi: 10.1016/j.bmcl.2010.07.061. Epub 2010 Jul 30.
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.
摘要
通过对 118 种苯并恶唑嗪衍生物进行比较分子场分析，研究了代谢型谷氨酸受体亚型 5 的正变构调节。具有最佳预测能力的模型保留了显著的交叉验证相关系数 q(2) = 0.58(r(2) = 0.81)，这一类化合物的 pEC(50)的标准误差为 0.20。随后的等高线图突出了与苯并恶唑嗪生物活性值相关的结构特征。
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