Ni(II) and Cu(II) complexes of bidentate thiosemicarbazone ligand: Synthesis, structural, theoretical, biological studies and molecular modeling

The conventional condensation and refluxing process was employed to synthesize Ni(II) and Cu(II) complexes of Methylcarbamatethiosemicarbazone ligand. Reactions were carried out at the pH of 7. The molar ratio of the ligand and metal salt was 2:1. The structures of the synthesized metal complexes were suggested by different analytical techniques such as magnetic susceptibility, molar conductance, IR, EPR and UV spectroscopy. Experimental studies confirmed the octahedral geometry for all the complexes. The geometry of the ligand and complexes were also confirmed by theoretical studies. The complexes were investigated for biological action against pathogenic fungi (C. krusei, C. albican) and bacteria (S. aureus, E. coli). The antimicrobial results confirmed superior inhibition potential of the metal complexes as compared with the parent ligand. The enhanced antimicrobial activities might be due to the chelation. Molecular-docking assays confirmed the strong interaction of ligand with target antimicrobial protein DNA gyrase-B.