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

LI Jiao; XU Yan; XU Xuan; XU Zhiguang

doi:10.6054/j.jscnun.2021004

Journal of South China Normal University (Natural Science Edition) > 2021 > 53(1): 23-28. > DOI: 10.6054/j.jscnun.2021004

LI Jiao, XU Yan, XU Xuan, XU Zhiguang. A Theoretical Study of the Interaction between Tris(pentafluorophenyl)corrole Mn(Ⅲ) and DNA Bases[J]. Journal of South China Normal University (Natural Science Edition), 2021, 53(1): 23-28. DOI: 10.6054/j.jscnun.2021004

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

LI Jiao^{1, 2},
XU Yan¹,
XU Xuan¹,
XU Zhiguang^1, ,

1.
MOE Key Laboratory of Theoretical Chemistry of Environment//School of Chemistry, South China Normal University Guangzhou 510006, China
2.
Zhufeng Shiyan School, Zhuhai 519000, China

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Received Date: February 22, 2020
Available Online: March 23, 2021

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Abstract

Abstract

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.
- density functional theory,
- manganese corrole,
- axial coordination

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References

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

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