【摘要】 用密度泛函(DFT)法,对配合物[Ru(phen)2 (6, 6’ 2R dpq) ]2+ (R=F,H,OH)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 6, 6’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的抗癌活性及为具有较高活性配合物的合成提供参考。更多还原

【Abstract】 Theoretical studies on complexes [Ru(phen) 2(6,6’-2R-dpq)] 2+ (R=F,H,OH) were carried out by using the density functional theory. The relations between electronic structures and anticancer activities of the complexes were investigated computationally. The substitution of F in the main ligand can strengthen the interaction between the complexes and DNA and consequently increase the anticancer activities of the complexes, suggesting that these calculations well predicted the relations of electronic structures and anticancer activities of the complexes and may be helpful for designing complexes with higher anticancer activities.更多还原