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

Autor: Souza, Rafael Aparecido Carvalho, Cunha, Vito Labruna, de Faria Franca, Eduardo, Deflon, Victor Marcelo, Maia, Pedro I. S., Oliveira, Carolina Gonçalves
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Zdroj: ChemistrySelect; 10/7/2022, Vol. 7 Issue 37, p1-14, 14p
Abstrakt: 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 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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