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Syntheses, crystal structures, DNA binding, DNA cleavage, molecular docking and DFT study of Cu(II) complexes involving N2O4 donor azo Schiff base ligands

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Abstract

Here, we have reported three novel copper(II) complexes (1–3) involving azo Schiff base ligands. All the complexes have been well characterized using different spectroscopic tools and single crystal X-ray diffraction analysis. Structural and electronic parameters of the complexes have been justified by DFT and TDDFT computation. All the complexes showed minor groove binding to the AT-rich sequence of DNA. The binding properties of the complexes have been extensively studied, and are further supported by a molecular docking analysis. These complexes also showed H2O2-mediated DNA cleavage properties involving a hydroxyl radical. MTT assay of the complexes was performed and they were found to be cytotoxic. The intrinsic binding constants (Kb) were calculated to be 7.11 × 105 M−1, 8.36 × 105 M−1 and 10.81 × 105 M−1 for complexes 1–3, respectively. The complexes show interesting supramolecular architectures in the solid state mainly supported by π–π stacking interactions.

Graphical abstract: Syntheses, crystal structures, DNA binding, DNA cleavage, molecular docking and DFT study of Cu(ii) complexes involving N2O4 donor azo Schiff base ligands

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The article was received on 05 Sep 2017, accepted on 09 Nov 2017 and first published on 09 Nov 2017


Article type: Paper
DOI: 10.1039/C7NJ03293E
Citation: New J. Chem., 2018, Advance Article
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    Syntheses, crystal structures, DNA binding, DNA cleavage, molecular docking and DFT study of Cu(II) complexes involving N2O4 donor azo Schiff base ligands

    S. Banerjee, P. Ghorai, P. Brandão, D. Ghosh, S. Bhuiya, D. Chattopadhyay, S. Das and A. Saha, New J. Chem., 2018, Advance Article , DOI: 10.1039/C7NJ03293E

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