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

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 center dot center dot center dot H, C center dot center dot center dot H/H center dot center dot center dot C, N center dot center dot center dot H/H center dot center dot center dot N and S center dot center dot center dot H/H center dot center dot center dot 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.