Synthesis, Structural Characterization, X‐ray, Hirshfeld Surfaces, DFT calculations, In Silico ADME Approach and a Molecular Docking Study of a New Nickel(II) Complex

Abstract

In this study, synthesis, characterization, DFT and evaluation of the theoretical antibacterial activity through molecular docking of two different Nickel(II) complexes based on 2-acetylpyridine-N(4)-R-thiosemicarbazone are described. The ligand where R = ethyl is named L 1 and its complex [Ni II (L 1 ) 2 ] (Complex 1) while, for the second complex, R is phenyl (L 2 ) resulting in a novel [Ni II (L 2 ) 2 ] complex (Complex 2). The compounds were characterized by infrared and ultraviolet spectroscopy and elemental analysis. The molecular structure of 1 was determined by single-crystal X-ray diffraction. The complex crystallizes in monoclinic crystal system, adopting a distorted octahedral geometry and the crystal lattice is stabilized by H⋅⋅⋅H, C⋅⋅⋅H/ H⋅⋅⋅C, N⋅⋅⋅H/H⋅⋅⋅N and S⋅⋅⋅H/H⋅⋅⋅S interactions (Hirshfeld Surfaces). The results of density functional theory provided information about molecular structures, molecular frontier orbital and theorical IR and the UV-Vis spectra of 1 and 2. The molecular docking and in silico analysis of pharmacokinetic parameters of the compounds showed promising results.