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Electronic Structures and Anti-cancer Activities of [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (L=pytp,pztp)
Wang Juping*1, Lin Lijun2, Chen Jincan2, Wu Wenjuan2, Yun Fengcun2
1.Department of Pharmacy, Guangdong College of Pharmacy, Guangzhou 510240;2.School of Chemistry and Chemical Engineering, Zhongshan University, Guangzhou 510275
Abstract:
Theoretical studies on the complexes [Ru(bpy)2L]2+, [Ru(phen)2L]2+ (L=pytp,pztp) were carried out by using the density functional theory (DFT) method at B3LYP/LanL2DZ level. The relation between electronic structures and anti-cancer activities of complexes was investigated. The increasing of N in the main ligand can strengthen the interaction of complexes with DNA and anti cancer activities of complexes. The calculation results show that for complexes I-IV, their energies of LUMO orbital are in the order of εI>εII, εIII>εIV, the electron cloud components of LUMO come mainly from main ligands and the content distributing is in the order of I
Key words:  Anti-cancer activities, pytp, pztp, DFT method
FundProject:
[Ru(bpy)2L]2+、 [Ru(phen)2L]2+(L=pytp,pztp)电子结构与抗癌活性研究
王菊平*1, 林丽君2, 陈锦灿2, 吴文娟2, 云逢存2
1.广东药学院药学系,广州,510240;2.中山大学化学与化学工程学院,广州,510275
摘要:
对配合物[Ru(bpy)2L]2+、[Ru(phen)2L]2+(L=pytp,pztp),用密度泛函(DFT)法,在B3LYP/LanL2DZ水平上进行理论计算研究.探讨了配合物的电子结构与其抗癌活性的关系,主配体上N原子的增加有利于配合物与DNA的作用,增加配合物的抗癌活性.计算结果显示,对于配合物Ⅰ~ⅣV,其LUMO轨道能量次序为ε1>εⅡ和εⅢ>εⅣ;其LUMO的电子云主要分布在主配体上,且分布的含量有Ⅰ<Ⅱ和Ⅲ<Ⅳ.计算结果可为这类抗癌活性配合物的分子设计与合成提供理论参考.
关键词:  抗癌活性  pytp  pztp  密度泛函法
DOI:10.1088/1674-0068/18/4/547-551
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