|
|||||
|
|
| 丙型肝炎病毒抑制剂的三维药效团和构效关系 | |
| 引用本文： | 侯廷军,吴增茹,廖宁,李正,骆宏鹏,汪家权,徐筱杰. 丙型肝炎病毒抑制剂的三维药效团和构效关系[J]. 物理化学学报, 2000, 16(3): 196-201. DOI: 10.3866/PKU.WHXB20000302 |
| 作者姓名： | 侯廷军 吴增茹 廖宁 李正 骆宏鹏 汪家权 徐筱杰 |
| 作者单位： | Department of Chemistry,Beida-Jiuyuan Molecular Design Laboratory,Peking University,Beijing 100871 |
| 基金项目： | 国家自然科学基金重大项目(19992590-2)和国家自然科学基金资助项目(29873003)TheProject Supported by Key Project(29992590-)of NSFC and NSFC(29873003) |
| 摘 要： | 通过ＣＡＴＡＬＹＳＴ软件包得到了两类ＨＣＶ ＮＳ３丝氨酸蛋白酶抑制剂的三维药效团模型。尽管这两类抑制剂具有完全不同的骨架结构，但得到的药效团却具有共同的特性。这当这两类抑制剂和受体发生相互作用时，可能采用了相似的结合模式。根据药效团模型，进行了三维构效关系的研究。结果表明，得到的药效团模型具有良好的预测能力（线性回归系数Ｒ＝０．８９）。 |
| 关 键 词： | HCV NS3丝氨酸蛋白酶抑制剂 药效团模型 三维构效关系 CATALYST软件包 |
| 收稿时间： | 1999-06-22 |
| 修稿时间： | 1999-07-14 |
Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCV NS3 Serine Protease Inhibitors |
|
| Hou Tingjun,Wu Zengru,LIAO Ning,Li Zheng,Luo Hongpeng,Wang Jiaquan,Xu Xiaojie. Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCV NS3 Serine Protease Inhibitors[J]. Acta Physico-Chimica Sinica, 2000, 16(3): 196-201. DOI: 10.3866/PKU.WHXB20000302 | |
| Authors: | Hou Tingjun Wu Zengru LIAO Ning Li Zheng Luo Hongpeng Wang Jiaquan Xu Xiaojie |
| Affiliation: | Department of Chemistry,Beida-Jiuyuan Molecular Design Laboratory,Peking University,Beijing 100871 |
| Abstract: | In this paper,the three dimensional pharmacophore model of two kinds of HCV NS3 serine protease inhibitors was obtained by using the CATALYST software.Although these two kinds of inhibitors possess quite different structures,yet a common pharmacophore model with very good statistical results can be determined.The results uncover that these two kinds of molecules will take the similar pattern when they interact with the receptor.Based on the pharmacophore model,a 3D QSAR analysis was performed and the model showed good predictive ability (correlation coefficient R=0.89). |
| Keywords: | HCV NS3 serine protease inhibitors Pharmacophore model 3D QSAR CATALYST software |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |
| 点击此处可从《物理化学学报》浏览原始摘要信息 | |
| 点击此处可从《物理化学学报》下载全文 | |