三-(五氟苯基)咔咯锰配合物与DNA碱基的相互作用理论研究  

A Theoretical Study of the Interaction between Tris(pentafluorophenyl)corrole Mn(Ⅲ)and DNA Bases

作　　者：李皎 徐艳 许旋[1] 徐志广[1] LI Jiao;XU Yan;XU Xuan;XU Zhiguang(MOE Key Laboratory of Theoretical Chemistry of Environment∥School of Chemistry,South China Normal University,Guangzhou 510006,China;Zhufeng Shiyan School,Zhuhai 519000,China)

机构地区：[1]华南师范大学化学学院∥教育部环境理论化学重点实验室,广州510006 [2]珠峰实验学校,珠海519000

出　　处：《华南师范大学学报（自然科学版）》2021年第1期23-28,共6页Journal of South China Normal University(Natural Science Edition)

基　　金：国家自然科学基金项目(21671068);广东省自然科学基金项目(S2012010008763)。

摘　　要：采用DFT/B3LYP方法对三-(五氟苯基)咔咯锰配合物(TPFC)Mn(Ⅲ)与DNA的4种碱基以及碱基对的轴向配位性质进行了理论研究.计算结果表明:以相同碱基的不同原子作为配位原子时,与(TPFC)Mn(Ⅲ)的配位能力不同,其中氧原子的配位能力强;(TPFC)Mn(Ⅲ)主要以插入的方式与A=T和C≡G碱基对结合;无论是插入结合,还是外部结合,A=T碱基对中A的配位能力强于T,C≡G碱基对中G的配位能力强于C.The axial coordination between Tris(pentafluorophenyl)corrole(TPFC)Mn(Ⅲ)and DNA bases was studied with the DFT/B3LYP method.The results showed that different coordination atoms of the same base led to different degrees of coordination binding with(TPFC)Mn(Ⅲ).The O atoms exhibited stronger coordination binding ability than the N atoms.The interaction between(TPFC)Mn(Ⅲ)and A=T or C≡G base pairs of DNA occurred mainly through intercalation mode.Whether intercalation or external binding,the coordination ability of adenine(A)or guanine(G)was stronger than that of thymine(T)or cytosine(C)for A≡T or C≡G base pair.

关 键 词：密度泛函理论 咔咯锰(Ⅲ)配合物 轴向配位 

分 类 号：O641[理学—物理化学]