摘要
目的探索建立大黄素衍生物抗口腔底癌细胞活性的构效关系模型。方法采用量子化学的AM1半经验算法,计算10个大黄素衍生物分子结构参数,并用逐步回归分析方法,拟定大黄素衍生物抗口腔底癌细胞活性的构效关系模型。结果建立了大黄素衍生物抗口腔底癌细胞活性的构效关系模型。结论大黄素衍生物抗口腔底癌细胞活性与此类化合物分子的疏水性参数、A环上的负电荷及第二条最低空轨道能量有关。
Objective To study quantitative structure-activity relationship of emodin derivatives against the cell line of KB. Methods By AM1 method in quantum chemistry, molecular structural parameters of 10 emodin derivatives have been calculated, and the relationship has been established between the activity against the cell line of KB and the molecular parameters by stepwise regression analysis （SRA）. Result The QSAR model was established successfully. Conclusion The activity of emodin derivatives against the cell line of KB is related to the hydrophobic parameter, negative charge of A circle and energy of the second low unoccupied molecular orbit. This results are helpful for developing new drug against the cell line of KB.
出处
《西北药学杂志》
CAS
2007年第4期179-181,共3页
Northwest Pharmaceutical Journal
基金
陕西理工学院专项科研项目(SLGQD0508)
关键词
大黄素衍生物
口腔底癌细胞
构效关系
AM1算法
emodin derivatives
cell line of KB
quantitative structure-activity relationship
AM1 method
