| 1－环丙基－5，7，8取代－6－氟－1，4－二氢－4－氧－3－喹啉羧酸定量构效关系的比较分子力场分析研究 |
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| 引用本文： | 朱龙观,俞庆森,陈凯先,林瑞森,蔡国强. 1－环丙基－5，7，8取代－6－氟－1，4－二氢－4－氧－3－喹啉羧酸定量构效关系的比较分子力场分析研究[J]. 高等学校化学学报, 1995, 0(10) |
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| 作者姓名： | 朱龙观 俞庆森 陈凯先 林瑞森 蔡国强 |
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| 作者单位： | 浙江大学化学系，中国科学院上海药物研究所 |
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| 摘 要： | 利用３Ｄ－ＱＳＡＲ中的比较分子力场分析法（ＣｏＭＦＡ）研究了标题化合物的定量构效关系。通过不同探针与空间网格点间隙的对比研究，发现以 、空间网格点间隙２０ｎｍ结果为最优。从 值来看，ＣｏＭＦＡ计算得到的模型有很高的预测性。依据ＣｏＭＦＡ系数图设计一些新化合物并预测了它们的活性，结果表明：对抑制革兰氏阳性菌有数种化合物的活性比迄今合成的化合物要高。
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| 关 键 词： | 氟喹诺酮类化合物，定量构效关系，比较分子力场分析 |
Studies on the Quantitative Structure-Activity Relationship of 1-Cyclopropyl-5,7,8-substituted-6-fluoro-1,4-dihydro-4-oxo-3-quinoline Acid by Comparative Molecular Field Analysis |
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| ZHU Long-Guan, YU Qing-Sen, CHEN Kai-Xian, LIN Rui-Sen, CAI Guo-Qiang. Studies on the Quantitative Structure-Activity Relationship of 1-Cyclopropyl-5,7,8-substituted-6-fluoro-1,4-dihydro-4-oxo-3-quinoline Acid by Comparative Molecular Field Analysis[J]. Chemical Research In Chinese Universities, 1995, 0(10) |
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| Authors: | ZHU Long-Guan YU Qing-Sen CHEN Kai-Xian LIN Rui-Sen CAI Guo-Qiang |
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| Abstract: | In this paper, we studied the quantitative structure-activity relationship(QSAR)of 1-cyclopropyl-5,7,8-substitute-6-fluoro-1,4-dihydrogen-4-oxo-3-quinoline acid with CoMFA(Comparative Molecular Field Analysis)of 3D-QSAR. The probe and a 20 nm separation between the lattice points is the best CoMFA model which has a very good prediction. We designed some new compounds and calculated their activities from CoMFA coefficient plots. The activity of restraining the Gram-positive organism of some compounds is higher than that of synthesized compounds. |
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| Keywords: | Fluoroquinolone Guantitative structure-activity relationship(QSAR) Comparative molecular field analysis(CoMFA) |
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