α_(1A)-亚型肾上腺素受体拮抗剂3D药效团模型的研究  

Studies on 3D Pharmacophore Model of α_(1A)-Adrenoceptor Antagonists

作　　者：李嘉宾[1] 夏霖[2] 陈亚东[1] 

机构地区：[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

出　　处：《化学学报》2007年第16期1621-1630,共10页Acta Chimica Sinica

基　　金：国家自然科学基金(No.2002AA2Z3118)资助项目.

摘　　要：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.　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.

关 键 词：α1A-肾上腺素受体 拮抗剂 药效团 良性前列腺增生 

分 类 号：R91[医药卫生—药学]