Synthesis, spectroscopy, and density functional theory of organotin and organosilicon complexes of bioactive ligands containing nitrogen, sulfur donor atoms as antimicrobial agents: <i>in vitro</i> and <i>in silico</i> studies
Naveen Dhingra, Jangbhadur Singh, Har Lal Singh
Abstract
the imine-N and thiolic-S atoms, resulting in penta- and hexa-coordinated complexes in 1 : 1 and 1 : 2 ratios, respectively. The geometries around the Sn and Si atoms in complexes 1, 3, and 5 were five-coordinated and 2, 4, and 6 were six-coordinated octahedra, respectively. Density functional theory (DFT) was used to determine the optimal structural parameters. The antimicrobial activities of the ligand and its complexes were determined. These data indicate that metal complexes are more effective against bacteria and fungi in comparison to the free ligand. Molecular docking was performed to interpret the interaction of protein and various complexes and it was observed that compound 6 showed the highest binding affinity.