论文部分内容阅读
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。
The QSAR of the title compound was investigated using comparative molecular force field analysis (CoMFA) in 3D-QSAR. Through the comparison between different probe and space grid point gap, it is found that the spatial grid point gap of 20nm is the best. From the value point of view, CoMFA calculated model has high predictability. Some new compounds were designed based on the CoMFA coefficient map and predicted their activity. The results showed that several compounds inhibit Gram-positive bacteria activity than the compounds synthesized so far.