靛玉红衍生物结构与抗肿瘤活性关系预测方程的建立

An Equation for Predicting the Anti-tumor Activity of Indirubin Derivatives by Study of QSAR

目的:建立一个方程,用于预测靛玉红衍生物(主要为靛玉红-3′-肟类)的体外抗肿瘤活性。方法:采用经典的二维定量构效关系研究方法,对24个靛玉红衍生物进行计算机模拟与统计分析。结果:得到靛玉红衍生物体外抗肿瘤活性的定量构效方程,且发现,该类靛玉红衍生物的活性与脂水分配系数、偶极矩、总电荷绝对值和最大负电荷呈负相关,与分子体积呈正相关。结论:所得方程能有效预测该类靛玉红衍生物的活性,且对其类似物的设计与改造具有指导意义。

Objective：To establish an equation for predicting the quantitative structure-activity rela-tionship （QSAR） of indirubin derivatives （mainly indirubin-3＇-monoxime） which have anti-tumor activity in vitro.Methods：The 2D QSAR method was used to conduct the simulation and statistical analysis with 24 indirubin derivatives on computer.Results：The QSAR equation of indirubin derivatives was acquired.There was a positive correlation between the anti-tumor activity and the logP,dipole,absolute value of the total charge and maximum negative charge,respectively;there was a negative correlation between the anti-tumor activity and molecular volume.Conclusion：The QSAR equation is useful for predicting the activity of indirubin derivatives,and it is also helpful for designing and reforming the related analogs.