In silico and in vitro Antibacterial Assessment of Newly Synthesized Ni(II) Complexes of Thiosemicarbazone

Abstract

Nowadays, most anti-infective agents or antibiotics are becoming resistant to several uropathogenic microorganisms. Thus, there is an urgent need of new potent candidates for treating infectious diseases and overcome the antibiotic resistance. Nickel(II) complexes of composition [Ni(Lig₂)·2H₂O]X₂ have been synthesized with the ligand substituted benzaldehyde thiosemicarbazone (X = Cl). These obtained products were structurally interpreted by several spectroscopic studies includes FTIR for functional group detection, ¹H & ¹³C NMR for the structural number of environment protons and carbons frame. The proposed Ni²⁺ complexes are octahedral structure and all ligands are coordinated with thiols or thiones and behaves as a bidentate manner. All the nickel(II) complexes were further screened in vitro antibacterial action against E. coli and S. aureus. The antibacterial activity of all the tested compounds, Ni(II) complex bearing 4-nitrobenzylidene thiosemicarbazone (4e) had shown significant inhibition against E. coli whereas overall assessment of antibacterial action indicates that all the compounds have been exhibited moderate to good inhibition growth bacterial with E. coli. Moreover, the binding affinity of the ligands had also been predicted through the molecular docking and physico-chemical properties were calculated. The synthesized nickel complexes could be more potent bacterial target inhibitor.