摘要
目的建立大黄素衍生物抗肿瘤活性的构效关系模型。方法采用量子化学的AM1算法计算了12个大黄素衍生物的分子结构参数,利用逐步回归分析建立构效关系模型。结果成功建立了大黄素衍生物抗肿瘤活性的构效关系模型。结论大黄素衍生物抗肿瘤活性与分子体积V、极化率α及C环上净电荷QC相关。
OBJECTIVE To set up the quantative structure - pharmacokintic relationship（QSAR） model for the of antitumor activity emodin derivatives. METHODS Molecular structural parameters of 12 emodin derivatives have been calculated by AM1 method in quantum chemistry, and the relationship between antitumor activity and molecular parameters has been established by stepwise regression analysis. RESULTS The QSAR model for antitumor activity emodin derivatives was established successfully. CONCLUSION Antitumor activity emodin derivatives is related to molecular volume, polarizability and net charge of C circle.
出处
《华西药学杂志》
CAS
CSCD
北大核心
2007年第2期152-154,共3页
West China Journal of Pharmaceutical Sciences
基金
陕西理工学院专项科研项目(批准号:SLGQD0508)
关键词
大黄素衍生物
抗肿瘤活性
定量构效关系
AM1算法
逐步回归分析
Emodin derivatives
Antitumor activity
Quantative structure - pharmacokintic relationship
AM1 method
Stepwise regression analysis
作者简介
赵蔡斌（1974-），男，硕士，从事物理化学的教学与科研工作。E-mail：zhaocb858@sohu.com
