3,4-二氢喹唑啉类 T 型钙通道阻滞剂的三维定量构效关系研究——比较分子相似性指数分析（CoMSIA）。

3D QSAR studies on 3,4-dihydroquinazolines as T-type calcium channel blocker by comparative molecular similarity indices analysis (CoMSIA).

机构信息

Research Institute for Basic Sciences and Department of Chemistry, College of Sciences, Kyung Hee University, Seoul 130-701, Republic of Korea.

出版信息

Bioorg Med Chem Lett. 2010 Jan 1;20(1):38-41. doi: 10.1016/j.bmcl.2009.11.049. Epub 2009 Nov 15.

DOI:10.1016/j.bmcl.2009.11.049

PMID:19951839

Abstract

A comparative molecular similarity indices analysis (CoMSIA) of a set of 42 3,4-dihydroquinazolines have been performed to find out the pharmacophore elements for T-type calcium channel blocking activity. The most potent compound, 33 (KYS05090) was used to align the molecules. As a result, we obtained 3D QSAR model which provided good predictivity for the training set (q(2)=0.642, r(2)=0.874) and the test set (r(pred)(2)=0.884). This model would guide the design of new chemical entities potentially having high potency.

摘要

对一组 42 个 3,4-二氢喹唑啉类化合物进行了比较分子相似性指数分析（CoMSIA），以找出 T 型钙通道阻断活性的药效团元素。最有效的化合物 33（KYS05090）用于对齐分子。结果，我们得到了 3D-QSAR 模型，该模型对训练集（q 2 = 0.642，r 2 = 0.874）和测试集（r pred 2 = 0.884）具有良好的预测能力。该模型将指导具有高潜力的新化学实体的设计。