Synthesis and crystal structure of a ternary copper(II) complex of 2,2′-bipyridine and picrate: Molecular docking, reactivity towards DNA and in vitro anticancer activity

•A new mononuclear ternary copper(II) complex was synthesized and characterized by X-ray analysis.•The in vitro anticancer activities suggest that the copper(II) complex is active against the selected tumor cell lines.•The interaction of the complex with DNA was investigated both theoretically and experimentally.•The influence of binding fashion of the picrate anions on the structure, cytotoxicity and DNA-binding property was studied.

A new mononuclear ternary copper(II) complex with mixed ligands of 2,2′-bipyridine (bpy) and picrate (pic), namely [Cu(bpy)(pic)2], has been synthesized and characterized by elemental analysis, molar conductivity measurement, IR and electronic spectral studies, and single-crystal X-ray diffraction. The crystal structure analysis reveals the presence of two crystallographic independent molecules in an asymmetric unit. The copper(II) atoms are in elongated octahedral coordination geometries. A three-dimensional supermolecular network is formed through non-classical C−H⋯O hydrogen bonds. The DNA-binding properties of the copper(II) complex are investigated both theoretically and experimentally, revealing that the copper(II) complex can interact with HS-DNA in the mode of intercalation, and the molecular docking of the copper(II) complex with the self-complementary DNA duplex of sequence d(ACCGACGTCGGT)2 facilitates the binding events. The in vitro anticancer activities suggest that the copper(II) complex is active against the selected tumor cell lines.