Evaluation of DNA binding and DNA cleavage of nickel(II) complexes with tridentate α-N-heterocyclic thiosemicarbazones ligands

[Display omitted] •The processes of tautomeric change of thiosemicarbazones ligands were calculated using DFT calculations.•Structural properties of both Ni(II) complexes were studied by experimentally and theoretical calculations.•The DNA binding activity and DNA cleavage ability of both Ni(II) com...

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Published inInorganica Chimica Acta Vol. 471; pp. 194 - 202
Main Authors Deng, JunGang, Su, Gaoxing, Chen, Peng, Du, Yunpeng, Gou, Yi, Liu, Yani
Format Journal Article
LanguageEnglish
Published Elsevier B.V 24.02.2018
Subjects
DFT calculations
DNA interactions
Nickel(II) complexes
Thiosemicarbazones
DNA interactions
Nickel(II) complexes
Thiosemicarbazones
DFT calculations
Online AccessGet full text
ISSN0020-1693
1873-3255
DOI10.1016/j.ica.2017.11.013

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Abstract [Display omitted] •The processes of tautomeric change of thiosemicarbazones ligands were calculated using DFT calculations.•Structural properties of both Ni(II) complexes were studied by experimentally and theoretical calculations.•The DNA binding activity and DNA cleavage ability of both Ni(II) complexes were evaluated. Two mononuclear thiosemicarbazones nickel(II) complexes of the type [Ni(L1)2] (1) and [Ni(HL2)(L2)] (2), where HL1 = (E)-N-methyl-2-(quinolin-2-ylmethylene)hydrazinecarbothioamide and HL2 = (E)-N,N-dimethyl-2-(quinolin-2-ylmethylene)hydrazinecarbothioamidehave been synthesized and characterized by X-ray crystallography, infrared spectroscopy, elemental analysis and DFT calculations. Single-crystal diffraction analysis revealed that the HL1 ligands in 1 are predominantly in the thiolato resonance forms, while the HL2 ligands in 2 coordinate in thiolato and thione forms simultaneously. The interactions of both nickel(II) complexes with calf thymus DNA (CT-DNA) and supercoiled pBR322 plasmid DNA were investigated by fluorescence and UV-visible spectra, viscosity measurement, as well as agarose gel electrophoresis. The results of binding experiments displayed that both nickel(II) complexes were able to interact with CT-DNA via intercalative mode with a moderate binding affinity in the order 2 > 1. Gel electrophoresis assay revealed that the complexes could cleave the pBR322 plasmid DNA in a dose-dependent manner.
AbstractList [Display omitted] •The processes of tautomeric change of thiosemicarbazones ligands were calculated using DFT calculations.•Structural properties of both Ni(II) complexes were studied by experimentally and theoretical calculations.•The DNA binding activity and DNA cleavage ability of both Ni(II) complexes were evaluated. Two mononuclear thiosemicarbazones nickel(II) complexes of the type [Ni(L1)2] (1) and [Ni(HL2)(L2)] (2), where HL1 = (E)-N-methyl-2-(quinolin-2-ylmethylene)hydrazinecarbothioamide and HL2 = (E)-N,N-dimethyl-2-(quinolin-2-ylmethylene)hydrazinecarbothioamidehave been synthesized and characterized by X-ray crystallography, infrared spectroscopy, elemental analysis and DFT calculations. Single-crystal diffraction analysis revealed that the HL1 ligands in 1 are predominantly in the thiolato resonance forms, while the HL2 ligands in 2 coordinate in thiolato and thione forms simultaneously. The interactions of both nickel(II) complexes with calf thymus DNA (CT-DNA) and supercoiled pBR322 plasmid DNA were investigated by fluorescence and UV-visible spectra, viscosity measurement, as well as agarose gel electrophoresis. The results of binding experiments displayed that both nickel(II) complexes were able to interact with CT-DNA via intercalative mode with a moderate binding affinity in the order 2 > 1. Gel electrophoresis assay revealed that the complexes could cleave the pBR322 plasmid DNA in a dose-dependent manner.
Author Gou, Yi
Liu, Yani
Deng, JunGang
Su, Gaoxing
Du, Yunpeng
Chen, Peng
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Keywords DNA interactions
Nickel(II) complexes
Thiosemicarbazones
DFT calculations
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Snippet [Display omitted] •The processes of tautomeric change of thiosemicarbazones ligands were calculated using DFT calculations.•Structural properties of both...
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elsevier
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StartPage 194
SubjectTerms DFT calculations
DNA interactions
Nickel(II) complexes
Thiosemicarbazones
Title Evaluation of DNA binding and DNA cleavage of nickel(II) complexes with tridentate α-N-heterocyclic thiosemicarbazones ligands
URI https://dx.doi.org/10.1016/j.ica.2017.11.013
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