Study of dibutyltin(IV) complex of some Schiff bases of hydrazone ligands and their effects as antimicrobial, antifungal, DFT calculation, and molecular docking

The complex of dibutyltin(IV) dichloride with Schiff-base of hydrazone ligand has been synthesized and characterized. The complex formed was characterized by conductance measurements, elemental analysis, TGA, FTIR, and 1H NMR. DFT calculations have been achieved to study the equilibrium geometry of hydrazone ligand and its dibutyltin(IV) complex. The optimization of the dibutyltin(IV) complex structure shows that the Sn atom is six-coordinated in an octahedral geometry and the hydrazone ligand nitrogen atoms and the two chloride ions are in one plane. The distance between the two nitrogen atoms in the free hydrazone ligand is 2.944 Å and decreased to 2.647 Å in the complex. The anti-microbial activities of the ligand L and dibutyltin(IV) dichloride and [Sn(C4H9)2LCl] complex have been done against various strains of bacteria antimicrobial Staphylococcus aureus (+ve), Klebsiella pneumonia (-ve), Escherichia coli (-ve) and against antifungal Candida albicans. The complex exhibited higher activity against Gram-positive Staphylococcus aureus than Gram-negative Escherichia coli and Klebsiella pneumonia. The optimized most stable configurations of the ligand and [Sn(C4H9)2LCl] were obtained from the Gaussian 09 proGram. Molecular docking was performed using MOA2022 software on Staphylococcus aureus (Gram +ve bacteria) (PDB ID: 1jij) and antifungal Candida albicans.