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

AbstractIn 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 L1 and its complex [NiII(L1)2] (Complex 1) while, for the second complex, R is phenyl (L2) resulting in a novel [NiII(L2)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.