[Ru(phen)_2(3,8-2R-phen)]^(2+)(R=OH,H,F)电子结构与抗癌活性研究  

Studies on the Electronic Structures and Anti-cancer Activities of [Ru(phen)_2(3,8-2R-phen)]^(2+)(R=OH,H,F)

作　　者：王菊平[1] 吴文娟[1] 严启新[2] 

机构地区：[1]广东药学院药学系,广州510240 [2]中山大学化学工程学院

出　　处：《数理医药学杂志》2005年第2期145-147,共3页Journal of Mathematical Medicine

摘　　要：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。Theoretical studies on complexes [Ru(phen) 2(6,6-2R-phen)] 2+(R=OH,H,F ) are carried out by using the density functional theory (DFT) method. The relatio ns between electronic structures and anti-cancer activities of complexes have b een investigated. The substitution of F in the main ligand can strengthen the in teraction of complexes with DNA and anti-cancer activities of complexes. The ca lculation results can be better used to predict anti-cancer activities of compl exes and direct synthesis of high anti-cancer activities complexes.

关 键 词：抗癌活性 DNA 1 10-菲咯啉 密度泛函法 钌八面体 多吡啶配合物 

分 类 号：R962[医药卫生—药理学]