C-3取代喹诺酮衍生物抗肿瘤活性的二维定量构效关系

2D-QSAR studies on antitumor quinolones with the modification on site C-3

目的研究 3位取代喹诺酮衍生物抗肿瘤活性的定量构效关系。方法采用Hansch方法经计算机模拟与统计分析 ,获得定量构效关系方程。结果 3位取代基的生成热、最大负电荷、特殊极性、logP和零阶价分子连接性指数与活性有良好的线性关系 ,并提出 3位取代基的一些设计原则。结论获得较好的定量构效关系方程 。

Aim To study QSAR of antitumor quinolones substituted at the C3 position.Methods Hansch method was used.Results The biological activities are closely related to the heat of formation,maximum electricity,special polar,logP and zero order molecular connectivity chi valence index.Some principles of designing antitumor quinolone were suggested.Conclusion The equation is reliable and shows that quinolones act by the two distinct mechanisms of antitumor and antimicrobe.