Synthesis, crystal structure and DNA binding of a new Ni(II) coordination compound based on 4-(1-naphthylvinyl)pyridine ligand

Abstract A new nickel(II) compound, [Ni(NCS)2(4-nvp)4] [4-nvp = 4-(1-naphthylvinyl)pyridine] 1 was synthesized and characterized by elemental analysis as well as single-crystal X-ray diffraction (SCXRD) technique. Compound 1 crystallized in triclinic space group Pī. It exhibited significant C H⋯π interactions leading to supramolecular 3D network structure. Hirshfeld surfaces analysis was performed to investigate non-covalent interactions in the crystal packing. Compound 1 was investigated for DNA binding (in silico) by molecular docking study. The binding was driven by a negative free energy change, −3.65 kcal/mole which compensated free energy change (2.2 kcal/mole) of DNA helix. During binding, the compound was stabilized by hydrogen bond as well as π⋯π interaction between DNA base pair and naphthalene ring of the ligand.