Design, synthesis, characterization, DFT, molecular docking, and in vitro screening of metal chelates incorporating Schiff base

Hydrazones, with an azomethine -NHN=CH group, are extensively researched due to their easy preparation and numerous pharmaceutical benefits. A hydrazone derivative was formed by combining N,N-dimethyl amino benzaldehyde (1) and hydrazine hydrate (2), producing-4-(methanehydrazonoyl)-N,N-dimethylaniline (3). The final product (H1L) ligand was produced by reacting with ethyl acetate. The new complexes were formed by reacting Co(II), Ni(II), Cu(II), and Zn(II) with the ligand in a 1M:2L molar ratio. Complexes were synthesized with high yields. Metal chelate structures were identified through elemental analyses, FT-IR, magnetic moment, XRD, and molar conductivity tests. According to FT-IR findings, the Schiff base ligand displayed neutral bidentate properties by binding with metal ions via the azomethine N and carbonyl O. Magnetic moment research indicated an octahedral structure and high electrolytic properties, with the exception of Co(II) and Zn(II) complexes, which were observed to be non-electrolytes. Theoretical calculations were performed using DFT. The synthesized complexes were tested for antibacterial activity against two types of Gram-positive bacteria: S. aureus and B. subtilis. Molecular docking analysis revealed information about the ligand's binding energy and interaction with the S. aureus receptor. KEY WORDS: Hydrazinylidene, DFT, Antibacterial activity, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(6), 1625-1638. DOI: https://dx.doi.org/10.4314/bcse.v38i6.10