高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (7): 1128.

• 研究简报 • 上一篇    下一篇

1-取代-7-3-[(乙氨基)甲基]-1-吡咯基喹诺酮N1位定量构效关系

李江波, 咸春颖, 林瑞森, 俞庆森   

  1. 浙江大学化学系, 杭州 310027
  • 收稿日期:1998-10-06 出版日期:1999-07-24 发布日期:1999-07-24
  • 通讯作者: 李江波,男,34岁,博士,现在北京化工大学工作.
  • 作者简介:李江波,男,34岁,博士,现在北京化工大学工作.
  • 基金资助:

    国家自然科学基金(批准号:29773041)资助课题

Studies on the QSAR of the N1 Position of 1-Substituted-7-{3-(ethylamino)methyl]-1-pyrrolidinyl}-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolonecarboxylic Acids

LI Jiang-Bo, XIAN Chun-Ying, LIN Rui-Sen, YU Qing-Sen   

  1. Department of Chemistry, Zhejiang University, Hangzhou, 310027
  • Received:1998-10-06 Online:1999-07-24 Published:1999-07-24

摘要: 喹诺酮类抗菌药物因其具有广谱、低毒以及口服吸收良好等特点而受到越来越多的关注.对N1位的构效关系曾有研究报道,但其建立的定量构效关系式相关性较差.为了对N1位的构效关系有更深入的认识,本文以取代基的表面积和分子体积为参数.

关键词: 定量构效关系, 喹诺酮, 范德华分子体积, 表面积, AM1

Abstract: By using the method of surface area and volume Monte Carlo simulation calcula-tion, the quantitative structure activity relationships(QSAR) at the N1 position for 1-Substituted-7-{3-(ethylamino)methyl]-1-pyrrolidinyl}-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolonecarboxylic acids were investigated. The results showed that the surface area Sand volume Vof N1 group are highly correlated to the antibacterial activiy of the mean G-in vitro, the correlation coefficients of the regressions are better than that of STEREMOL L, π and Hammett σ parameters.

Key words: Quantitative structure-activity relationship, Quinolone, Van der Waals molecular-volume, Surface area, AM1

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