Synthesis, interactions, molecular structure, biological properties and molecular docking studies on Mn, Co, Zn complexes containing acetylacetone and pyridine ligands with DNA duplex

• Structural characterizations of complex (2) [Co(acac)2(py)·H2O]
• DNA/protein interaction studies of complexes (1–3)
• Molecular docking studies of complexes (1–3)
• Cytotoxic activity of complexes (1–3) against MCF-7

Three metal complexes (1–3) of the type [Mn(acac)2(py)·H2O] (1), [Co(acac)2(py)·H2O] (2) and [Zn(acac)2(py)·H2O] (3), [Where acac = acetylacetone, py = pyridine] were synthesized and characterized by spectral (UV–vis, FT-IR, ESI-mass) analysis. The structure of complex 2 has been determined by single crystal X-ray diffraction studies and the configuration of ligand-coordinated to metal(II) ion was well described as distorted octahedral coordination geometry. The interaction of the complexes with CT-DNA has been explored by absorption, fluorescence, circular dichromism spectroscopy, viscosity measurements and molecular docking studies. The intrinsic binding constant Kb of complexes 1–3 with CT-DNA obtained from UV–vis absorption spectral studies were 2.1 × 104, 2.1 × 105 and 1.98 × 104 M− 1, respectively, which revealed that the complexes could interact with CT-DNA through groove binding. The results indicated that the complexes (1–3) were able to bind to DNA with different binding affinity, in the order: 2 > 1 > 3. The interaction of the compounds with bovine serum albumins were also investigated using fluorescence methods and the gel electrophoresis assay demonstrates weak cleavage ability of the pBR322 plasmid DNA in the presence of the metal complexes (1–3) with various activators. Further, the in vitro cytotoxic effect of the complexes were examined on cancerous cell line, with human breast cancer cells MCF-7.

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