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.