Synthesis, molecular docking and computational studies of novel hydrazone complexes

In this study, a hydrazone ligand complexes based on p-anisidine and acetylacetone derivatives with transition metals like Ni, Cu, Fe, and Zr were prepared. The structure of the prepared compounds was confirmed using Nuclear magnetic resonance (1H-NMR and 13C-NMR), Distortionless enhancement by polarization transfer (DEPT), heteronuclear single quantum coherence (HSQC-NMR), Correlated Spectroscopy (COSY-NMR), Fourier-transform infrared spectroscopy (FT-IR) and Electrospray ionization mass spectrometry (ESI-MS). The x-ray single crystal of the ligand was studied and the results showed that an intramolecular N – H … .O = C hydrogen bond (1.87Å) exists that stabilizes the geometrical structure of the ligand. Also, the magnetic properties for the prepared complexes were studied using Gouy’s method of susceptibility measurement. In addition, there in silico docking and In vitro antibacterial activities were investigated and the results showed that Fe complex has the highest antimicrobial activity. The expected structures and conformers for the prepared ligands and complexes were examined and fully optimized using the level B3LYP/6-31G*.