喜树碱衍生物抗肿瘤活性定量构效关系的DFT研究

The DFT Research on Quantitative Structure Activity Relationship of Camptothecin Derivative' s Antineoplasmic Activity

采用量子化学密度泛函理论(DFT)方法,对喜树碱7位取代衍生物进行几何构型优化和电子结构计算,根据计算结果分析其抗肿瘤活性与电子结构的定量构效关系。结果表明,喜树碱7位取代衍生物抗肿瘤活性与分子总能量、8位和6位碳原子电荷密度及B环总电荷密度相关,其中影响最大的是8位碳原子电荷密度数值。

The geometry configuration and electronic structure of Camptothecin C7 position substitution derivative were optimized and computed by Quantum Chemistry density functional theory, respectively. Ac- cording to the computation, the relation between antineoplasmic activity and structure activity relationship of electronic structure were analyzed. The results show that the antineoplasmic activity of Camptothecin C7 po- sition substitution derivative is correlated on molecule total energy, C8 and C6 position atomic charge density and B ring total charge density. Especially, C8 position atomic charge density is more important in the an- tineoplasmic activity of Camptothecin C7 position substitution derivative.