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。
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.
出处
《高等学校化学学报》
CSCD
北大核心
1995年第10期1592-1596,共5页
Chemical Journal of Chinese Universities
关键词
氟喹诺酮
定量构效关系
比较分子力场
Fluoroquinolone
Guantitative structure-activity relationship(QSAR)
Comparative molecular field analysis(CoMFA)
