期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

利用原卟啉原氧化酶抑制剂药效团模型进行数据库搜索

3D - database searching based on pharmacophore model of protox inhibitors
原文传递
导出
摘要 为了设计与合成新型原卟啉原氧化酶抑制剂,利用所建立的药效团模型为基础,建立提问结构,将药效团模型中的生物结构信息输入到多种小分子三维结构数据库中(NCI-3D和ACD-3D数据库),借助分子三维结构搜索软件(3DFS和ISIS/3D软件)和多种搜索方法(POWELL方法和遗传算法)分别搜寻出一百多个符合特征结构信息的全新结构候选化合物。 In order to design and synthesize novel Protox inhibitors, the generalized function-based queries were defined and used for three-dimensional (3D) searching in two different 3D databases (NCI -3D and ACD -3D) based on the postulated Protox Inhibitors' pharmacophore model. More than 100 novel structural hits were found by performing different 3D searching program (3DFS and ISIS/ 3D) and different conformational searching algorithms-genetic algorithm and POWELL method.
作者 陈凯 吴超 邹小毛 杨华铮
机构地区 南开大学元素有机化学研究所元素有机化学国家重点实验室
出处 《计算机与应用化学》 CAS CSCD 北大核心 2003年第5期649-652,共4页 Computers and Applied Chemistry
基金 国家自然科学基金(29972030 20172031)
关键词 原卟啉原氧化酶抑制剂 药效团模型 数据库搜索 侯选化合物 提问结构 三维结构 药物设计 protox inhibitors, pharmacophore model, queries, 3D-database searching, candidate compounds
分类号 R914.2 [医药卫生—药物化学]
  • 相关文献

参考文献10

  • 1陈凯,杨华铮,李永红.新型原卟啉原氧化酶抑制剂的固相合成及生物活性研究[J].高等学校化学学报,2001,22(z1):111-115. 被引量：1
  • 2Wang S, Zaharevitz DW and Sharma R, et al. The discovery of novel, structurally diverse PK-C agonists through computer 3 D-database pharmacophore search molecular modeling studies. J Med Chem,1994, 37:4479 -4489.
  • 3Wang S, Milne GWA and Yan X, et al. Discovery of novel, nonpeptide HIV protease inhibitors by pharmacophore searching. J Med Chem, 1996, 39:2047 - 2054.
  • 4Mayer D and Naylor CB, et al. A unique geometry of the active site of angiotensin converting enzyme consistent with structure-activity studies. J Comput-Aided Mol Des, 1987, 1:3 -6.
  • 5Rusinko A, Skell JM and Balducci R, et al. Concord: a program for the rapid generation of high quality approximation 3 - dimensional molecular structure. The University of Texas at Austin and Tripos Associates. St Louis. MO. 1988.
  • 6Dalby and Nourse JG, et al. Description of several structure file formats used by computer programs developed at molecular design limited.J Chem Inf Comput Sci, 1992, 32:244 -255.
  • 7Milne GWA, Nicklaus MC and Driscoll .IS, et al. The NCI drug information system 3D database. J Chem Inf Comput Sci, 1994, 34:1219 - 1224.
  • 8Wang T and Zhou JJ. 3DFS: 3D flexible searching system for lead discovery- new version 1.2. J Mol Model, 1999, 5:231 -251.
  • 9AvailaBle Chemicals Directory ACD - 3 D 98.1. MDL Information System Ine, 1998.
  • 10Christie B, Henry DR and Wipke WT, et al. Database structure and searching in MACCS - 3D. Tetrahedron Comput Methodol, 1990, 3- 6C :653 - 664.

二级参考文献7

  • 1[8]Witkowaki D. A., Hailing B. R. Plant Physiol. [J], 1989, 90: 1 239-1 242
  • 2[9]Ishida S., Miller-Sulger R., Kohno H. et al.. J. Pesticide Sci. [J], 2000, 25:18-23
  • 3[2]Lu G. S, MojsovS.,TamJ.P.et al..J.Org. Chem. [.J], 1981,46:3 433-3435
  • 4[4]Boger P., Wakabayashi K.. Peroxidizing Herbicides [M], Germany: Springer-Verlag Berlin Heidelberg, 1999:282-283
  • 5[5]Brenner D. A., Bloomer J. R.. Clinica Chimica Acta [J], 1980, 100:259-266
  • 6[6]Jacobs I. M., Jacobs N. J., Sherman T. D. et al.. Plant Physiol. [J], 1991, 97:197-203
  • 7[7]Grossman K., Schiffer H.. Pestic. Sci. [J], 1999, 55:687-695
计算机与应用化学
2003年 第5期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部