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Synthesis, X-ray structure, Hirshfeld surface analysis, DFT calculation and molecular docking of nickel (II) complexes containing thiosemicarbazone derivatives

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Document pages: 11 pages

Abstract: A new nickel (ⅱ) complex, BIS {2 - (2-trifluoromethylbenzylidene) hydrazine-1-thioamino, is introduced in this paper- κ Experimental and computational study on 2n2, s} nickel (Ⅱ) (nil2 for short). The complex was synthesized and characterized by various spectral methods. Single X-ray crystallography shows that there is a distorted square plane geometry around the center of Ni (II) metal ions, in which the angle deviates from the ideal 90 °, and the maximum occupied by nitrogen and sulfur donor atoms is 6.57 °. The theoretical bond length and bond angle of nil2 complex were obtained by using density functional B3LYP level theory (DFT) and Lanl2dz 6-311G (D, P) basis set. These results are in good agreement with the experimental X-ray values. Electrophilic indexω = 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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