靛玉红类衍生物电子结构与抗癌活性关系的研究  

Relationship between Electronic Structure and Antitumor Activity of Indirubin Derivatives

作　　者：许旋[1] 罗一帆[2] 徐志广[1] 李卫华[1] 

机构地区：[1]广州华南师范大学化学系,广东广州510631 [2]广州中山医科大学天然药物研究室,广东广州510089

出　　处：《癌症》2001年第12期1383-1386,共4页Chinese Journal of Cancer

摘　　要：目的:研究靛玉红类衍生物电子结构与抗癌活性的构效关系。方法:采用CNDO/2分子轨道法计算靛玉红类衍生物分子的电子结构,应用分子力学方法计算分子的构象,并结合相关分析和逐步回归分析方法探讨其构效关系。结果:靛玉红类衍生物分子中4号氧原子的净电荷Q4、3号C原子的净电荷Q3与其抗癌活性显著相关,并得到与Q4的定量构效关系:Iw=-40.03-246.96×Q4。当分子的键角L1为125°-132°,扭转角L2为11°-12°时,分子活性构象能够与靶标的活性部位更好地结合。结论:靛玉红类衍生物分子构象中有两个活性点(即药效基团),这两个活性点提供电子给靶标的活性部位。而有利于它们之间结合的构象,都可使其相互间的结合力提高,从而使抗癌活性增加。Objective: To investigate the relationship between the structure and the activity of indirubin derivatives. Methods: By using the quantum chemical CNDO/2 method and the molecular mechanics method,the QSAR and active sites of indirubin derivatives were discussed. Results: The net charges of Q3 at position 3 and Q4 at position 4 were greatly related to the antitumor activity. The quantitative structure activity relationship was established as Iw=-40.03-246.96×Q4. While the molecular rotating angle L1 were 125°-132° and L2 were 11°-12°, the antitumor activity was increased. Conclusions: The antitumor activity of the indirubin derivatives can be predicated by QSAR. The oxygen 4 and carbon 3 are important active sites of the indirubin derivatives.

关 键 词：靛玉红 CNDO/2量子化学方法 分子力学方法 构效关系 

分 类 号：R285.5[医药卫生—中药学]