Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

摘要

This article presents both experimental and computational study of a new Ni(II) complex, namely, bis{2-(2-trifluoromethylbenzylidene)hydrazine-1-carbothioamido- κ 2 N 2 , S}nickel(II) (abbreviate as NiL 2 ). The complex was synthesized and well characterized using various spectroscopic methods. The 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. The theoretical bond lengths and angles for the NiL 2 complex were obtained by using the B3LYP level of density function theory (DFT) with LANL2DZ/6-311G ( d , p ) basis sets. These results showed very good agreement with the experimental X-ray values. The electrophilicity index ( ω ?=?50.233?eV) shows that the NiL 2 complex is a very strong electrophile. In addition, strong F?H/H?F interactions with 28.5% of the total Hirshfeld surface analyses in NiL 2 were obtained indicating that the complex could bind with protein effectively. Furthermore, the new NiL 2 complex was docked with plasma retinol-binding protein 4 (RBP4) (PDB id: 5NU7), which implied that the NiL 2 complex bound to Tyrosine 133 and Aspartate 102 amino acids via N-H intermolecular hydrogen bonds.