Synthesis, crystal structure, Hirshfeld surface analysis, DNA binding, DNA cleavage activity and molecular docking of a new Schiff base nickel(II) complex.

A mononuclear nickel(II) complex, [Ni(o-van-tris)2]·2H2O (o-van-tris = Schiff base derived from o-vanillin and tris(hydroxymethyl)aminomethane), has been synthesized and structurally characterized. The single crystal structure shows a distorted octahedron geometry coordinated with Ni(II) atom, and 2 D plane structure has formed by O-H···O hydrogen bond interactions. An analysis to ascertain intermolecular interactions of the complex was performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. The binding properties of the nickel(II) complex with CT-DNA have been investigated by spectroscopic methods and molecular docking. Absorption and fluorescence spectral studies reveal that the complex interacts with DNA through hydrogen bond and hydrophobic interactions with the DNA base pairs. Molecular docking studies show that the complex effectively docks in the major groove of DNA. The DNA cleavage experiment was performed by gel electrophoretic assay, indicating that DNA cleavage activity of the complex is concentration dependent and much sensitive to ionic strength. The efficient cleavage mediated via hydrolytically cleaving pathway.Communicated by Ramaswamy H. Sarma.