铂配合物的抗癌活性与其结构间的关系

本文用CNDO/2方法计算了[(NH₃)₂PtX₂],[(CH₃NH₂)₂PtX₂],[enPtX₂]和[1,2—(NH₂)₂C₆H₁₀)PtX₂]四个系列的23种配合物的电子结构,并用配合物的抗癌实验指标与由量子化学计算所得结果进行线性回归,得到七个回归方程,讨论了配合物的结构和活性间的关系。结果表明,合成一种毒性低、剂量小、活性高的配合物,不但要考虑胺配体对配合物抗癌活性的影响,而且酸根配体对配合物的活性也起着重要的作用。

THE RELATIONSHIP BETWEEN STRUCTURE AND ANTICANCER ACTIVITY OF PLATINUM COMPLEXES

Electronic structure of 23 platinum (Ⅱ) complexes of the types of [(NH₃)₂Ptx₂], [(CH₃NH₂)₂Ptx₂], [enPtx₂] and [1,2-(NH₂)₂C₆H₁₀Ptx₂] (X=Cl-,Br^-, I^-,1/2(oxalate)^2-,1/2(malonate)^2-, 1/2(hydroxymalonate)^2-, 1/2(methylmalonate)^2-,1/2(ethylmalonate)^2-,1/2(1,1-cyclobutanedicarboxylate)^2-, SCN^-)have been calculated by CNDO/2-SCF method. Seven regressions are obtained from the calculated electr onic indices according to biological activity. The results show that the toxicity and activity of the complexes are closely related to both the amine and the acid redical ligands. It seems that the toxicity of a Pt complex is decreased when appropriate cyclo-amine and organic acid radical serve as ligands, and a high electron density of N atom increases the activity of the complex.