【摘要】 目的对系列抗肿瘤钴配合物[Co(bpy)2L]3+、[Co(phen)2L]3+(L=ip,pip)的几何及电子结构与其抗肿瘤活性的关系进行理论计算研究。方法在B3LYP/LanL2DZ水平上,采用量子化学密度泛函(DFT)法进行计算。结果具有较大面积的插入配体,及较低的HOMO与LUMO轨道能量间隙(ΔεL-H)有利于配合物与DNA的作用,从而增加配合物的抗肿瘤活性。结论计算结果可为这类抗肿瘤配合物的分子设计与合成提供理论参考。更多还原

【Abstract】 Objective Theoretical studies on the relationship between geometric structures,electronic structures and antitumor activities of a series of anticancer cobalt(III) complexes of [Co(bpy)2L]3+and[Co(phen)2L]3+(L=ip,pip) were carried out.Method The electronic structures and related properties of the two complexes were studied using the density functional theory(DFT) method at B3LYP /LanL2DZ level.Results The complexes with larger conjugative planar areas,lower energy differences ΔεL-H between LUMOs and HOMOs were advantageous to improve their DNA-binding affinities,thereby,increase the antitumor activities of complexes.Conclusion The structure-activity relationship of this series of anticancer cobalt(III) complexes had been discussed.The calculation results could be useful as theoretical references for synthesis and design of the analogous antitumor complexes.更多还原