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为寻找新的抗癌性能好的紫杉醇类似物化合物,研究了10-OAc取代紫杉醇类似物的分子结构与抗癌活性的关系.利用分子图形学技术获得了基团的拓扑系列参数,建立了能预测紫杉醇类似物抗癌活性的定量结构-活性关系模型,用这些参数相关28种10-OAc取代紫杉醇类似物的抗癌活性,得到了多元回归方程,相关系数达到0.896,估算的平均误差为0.152,估算结果和实验值基本符合.
In order to find new taxane analogue compounds with good anti-cancer properties, the relationship between molecular structure and anticancer activity of 10-OAc-substituted paclitaxel analogues was studied. The topological series parameters of the radicals were obtained using molecular graphics techniques and the energy was established. A quantitative structure-activity relationship model for predicting the antitumor activity of paclitaxel analogues was used to correlate the anticancer activity of 28 kinds of 10-OAc-substituted paclitaxel analogues. A multiple regression equation was obtained, the correlation coefficient reached 0.896, and the estimated mean error was 0.152. , Estimated results and experimental values are basically consistent.