Synthesis, crystal structure, DNA binding and molecular docking studies on new copper(II) salicylate [Cu(DTBSA)2(2,2′-bpy)](dmf)

•Copper(II) salicylate has been synthesized and characterized.•The coordination behavior of salicylic acid and bipyridine was studied.•X-ray structure of complex exhibits π–π stacking interaction and hydrogen bonding.•The DNA binding properties of copper(II) salicylate have been investigated.

A mononuclear copper(II) salicylate with bulky substitution [Cu(DTBSA)2(2,2′-bpy)](dmf) (1) (DTBSA = 3,5-di-tert-butyl salicylic acid, 2,2′-bpy = 2,2′-bipyridyl) has been synthesized and characterized with the aid of elemental analysis and infrared, ultraviolet, fluorescence and electron paramagnetic resonance spectroscopic techniques. The molecular structure of compound 1 was analyzed by single-crystal X-ray diffraction, it shows monomeric copper atom coordinating to two salicylate moieties along with one bipridyl ligand. Hydrogen bonding interactions and π–π aromatic stacking interactions led to the formation of 1D polymeric structure. The DNA binding studies of compound 1 against CT-DNA (calf thymus) investigated by absorption, emission and molecular docking methods. The results from binding constant (Kb), linear Stern–Volmer quenching constant (Ksv) and molecular docking have shown that the copper(II) salicylate has better binding activity.

Graphical abstractA new copper(II) salicylate [Cu(DTBSA)2(2,2′-bpy)](dmf) (1) has been synthesized and characterized. In solid state crystal packing of monomer molecules containing hydrogen bonds and π–π stacking interactions lead to form step grow 1D polymeric structure. The biological activity against CT-DNA was analyzed by UV–Vis, fluorescence and molecular docking methods.Figure optionsDownload full-size imageDownload as PowerPoint slide