*is article presents both experimental and computational study of a new Ni(II) complex, namely, bis{2-(2-trifluoromethylbenzylidene) hydrazine-1-carbothioamido-κ2N2, S}nickel(II) (abbreviate as NiL2). *e complex was synthesized and well characterized using various spectroscopic methods. *e single X-ray crystallographic study revealed a distorted square planar geometry around Ni(II) metal ion centre in which the angles deviated from ideal 90° with a maximum value of 6.57° occupied by nitrogen and sulphur donor atoms. *e theoretical bond lengths and angles for the NiL2 complex were obtained by using the B3LYP level of density function theory (DFT) with LANL2DZ/6-311G (d, p) basis sets. *ese results showed very good agreement with the experimental X-ray values. *e electrophilicity index (ω � 50.233 eV) shows that the NiL2 complex is a very strong electrophile. In addition, strong F· · ·H/H· · ·F interactions with 28.5% of the total Hirshfeld surface analyses in NiL2 were obtained indicating that the complex could bind with protein effectively. Furthermore, the new NiL2 complex was docked with plasma retinol-binding protein 4 (RBP4) (PDB id: 5NU7), which implied that the NiL2 complex bound to Tyrosine 133 and Aspartate 102 amino acids via N-H intermolecular hydrogen bonds.
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