多吡啶钴类配合物的结构与抗肿瘤活性

The Structures and Antitumor Activities of Polypyridine-Type Cobalt Complexes

采用量子化学密度泛函(DFT)法,对具有抗肿瘤活性的标题配合物的几何及电子结构与其活性的关系进行理论计算研究。结果表明具有较大面积的插入配体,及较低的HOMO与LUMO轨道能量间隙(ΔεL-H)有利于配合物与DNA的作用,从而增强配合物的抗肿瘤活性。

The relationship between geometric structures,electronic structures and antitumor activities of a series of anticancer cobalt（Ⅲ） complexes were carried out by using the density functional theory（DFT） method.The calculation results showed that the complexes with larger conjugative planar areas,lower energy differences ΔεL-H between LUMOs and HOMOs were advantageous to improving their DNA-binding affinities.Thereby,the antitumor activities of complexes were increased.