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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (16): 1621-1630. 上一篇    下一篇

研究论文

α1A-亚型肾上腺素受体拮抗剂3D药效团模型的研究

李嘉宾1,2, 夏霖*,2, 陈亚东1   

  1. (1中国药科大学基础部无机化学教研室 南京 210009)
    (2中国药科大学药学院药物化学教研室 南京 210009)
  • 投稿日期:2007-03-31 修回日期:2007-05-24 发布日期:2007-08-28
  • 通讯作者: 夏霖

Studies on 3D Pharmacophore Model of α1A-Adrenoceptor Antagonists

LI Jia-Bin1,2; XIA Lin*,2; CHEN Ya-Dong1   

  1. (1 Inorganic Chemistry Department, China Pharmaceutical University, Nanjing 210009)
    (2 Medicinal Chemistry Department, China Pharmaceutical University, Nanjing 210009)
  • Received:2007-03-31 Revised:2007-05-24 Published:2007-08-28
  • Contact: XIA Lin

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运用Catalyst软件以34个α1A-AR拮抗剂分子为训练集, 构建了包含一个氢键受体、一个正电中心和一个芳环中心的三元素药效团模型, 线性回归相关系数为0.89. 经13个分子组成的测试集验证该药效团模型具有较好的活性预测能力, 为寻找新的α1A-AR拮抗剂分子提供了理论基础.

关键词: α1A-肾上腺素受体, 拮抗剂, 药效团, 良性前列腺增生

The chemical feature based pharmacophore was developed for α1A-adrenoceptor antagonists via train-set consisting of 34 anatagonists by Catalyst software package. The best scoring pharmacophore hypothesis consisted of three important chemical features (one positive ion, one hydrogen-bond acceptor and one aromatic ring). The linear regression coefficient was 0.89. Good predictive ability to biological activities was verified by test-set consisting of 13 antagonists. The result provide a valuable model in designing new leads for α1A-adrenoceptor antagonists.

Key words: α1A-adrenoceptor, antagonist, pharmacophore, benign prostatic hyperplasia