论文部分内容阅读
采用原子类型电拓扑状态指数(ES)对7个N,N-二取代苯乙胺衍生物和紫杉醇对人结直肠癌HCT116细胞的体外抗肿瘤活性进行定量构效关系(QSAR)的研究。经逐步回归方法得到最佳一元QSAR模型,其判定系数(R2)、留一法交互验证判定系数(Rcv2)和标准误差(S)分别为0.950、0.759和5.304。结果显示ES能够很好表征N,N-二取代苯乙胺衍生物和紫杉醇抗癌活性的结构信息,模型具有良好的稳健性和预测能力。
Quantitative structure-activity relationship (QSAR) study of the antitumor activity of 7 N, N-disubstituted phenylethylamine derivatives and paclitaxel in vitro on human colorectal cancer HCT116 cells was carried out using atom type topological state index (ES). The best univariate QSAR model was obtained by the stepwise regression method. The coefficient of determination (R2), Rcv2 and standard error (S) of the one-legged method were 0.950, 0.759 and 5.304, respectively. The results show that ES can well characterize the structural information of anticancer activity of N, N-disubstituted phenylethylamine derivatives and paclitaxel. The model has good robustness and predictive ability.