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用密度泛函 (DFT)法 ,对配合物 [Ru(phen) 2 (3 ,8-2 R-phen) ] 2 + (R=OH,H,F)进行了理论计算研究。探讨了配合物的电子结构与其抗癌活性的关系 :主配体上 3 ,8位上 F原子的取代有利于配合物与 DNA的作用 ,增加配合物的抗癌活性。计算结果能较好地预测配合物与 DNA的作用强度、抗癌活性及指导具有较高抗癌活性配合物的合成。
The theoretical calculations of the complex [Ru (phen) 2 (3,8-2 R-phen)] 2 + (R = OH, H, F) were carried out by density functional theory (DFT) The relationship between the electronic structure of the complex and its anticancer activity was explored: the substitution of F atoms at the 3 and 8 positions of the main ligand was in favor of the interaction between the complex and DNA and the anticancer activity of the complex. The calculated results can better predict the intensity of the interaction between the complex and DNA, anticancer activity and the synthesis of a complex that directs higher anticancer activity.