Abstract
Schiff base, S-methyl-2-(4-methoxybenzylidine) dithiocarbazate as a primary ligand (HL1), quinoline (L2) as a co-ligand, and hydrated metal salts have been reacted in ethanol in 1:2:1 M ratio to produce mixed-ligand complexes of the type, [M(L1)(L2)].NO3 [M = Uranyl(VI), Th(VI), Zr(IV)], The isolated products have been structurally investigated by elemental analyses, 1H NMR, IR and UV–Vis studies. The electronic studies shows octahedral geometry for all the studied complexes, whereas the molar conductance data suggest an ionic nature. Density functional computation (DFT) studies are also carried out in order to determine the bonding inside the structure of the complexes. The studied mixed-ligand complexes showed moderate antibacterial activity when evaluated against four pathogenic bacteria: Shigella dysenteriae, Bacillus subtilis, Agrobacterium tumefaciens, and Escherichia coli. In addition, molecular docking analysis for all the complexes, using the CLC Drug Discovery Workbench software, showed that they virtually docked on S. dysenteriae, B. subtilis, A. tumefaciens, and E. coli.