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A new mixed nickel–sodium complex has been synthesized from Ni(ClO4)2 and tris(8‐methyl 2‐oxo‐quinolidine amino ethylamine) with a 1:1 molar ratio in methanol and has been characterized by various analytical, spectroscopy and X‐ray diffraction studies which confirmed an octahedral geometry around the nickel ion. Further, structural optimization of the complex was performed using DFT calculations. The ligand and complex were evaluated for their binding affinity with CT‐DNA and an intercalative type of binding interaction was proposed from the absorption and fluorescence titration experiments. Albumin binding interaction of the ligand and complex was determined by absorption, fluorescence and synchronous spectral techniques at room temperature, suggesting the static quenching mechanism of BSA with the compounds. Antioxidant studies revealed the radical scavenging potential of Ni(II) complex. The anticancer activity of the ligand and complex was probed via in vitro cytotoxicity against human breast (MCF7) and lung (A549) cancer cell lines by MTT assay. Further, cytological changes observed in acridine orange/ethidium bromide and DAPI staining methods validated the cytotoxic potential of the complex.

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