Abstract
A new nickel(II) compound, [Ni(NCS)2(4-nvp)4] [4-nvp = 4-naphthylvinylpyridine] (1) has been synthesized which shows significant CH⋯π interactions in the formation of a supramolecular 3D network structure. Hirshfeld surfaces analysis was performed to investigate non-covalent interactions in the crystal packing. Compound 1 shows DNA binding affinity as confirmed 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.
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•A nickel(II) based compound with 4-naphthylvinylpyridine ligand has been synthesized.•Cmpound 1 shows significant CH⋯π interactions to form supramolecular 3D network structure.•Compound 1 exhibits DNA binding affinity studied via molecular docking study.
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 CH⋯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.