Design, characterizations, DFT, molecular docking and antibacterial studies of some complexes derived from 4-aminpantipyrine with glycine amino acid and ligand

The synthesis of the heterocyclic ligand (LK) involved the combination of 4-amino antipyrine, 4-nitroacetophenone, and glycine. A new series of transition metal complexes of Ni(II), Co(II), Cu(II), and Zn(II) have been synthesized from the Schiff base (LK). It was characterized by micro elemental analysis, FT-IR, UV-Vis, and 1H-NMR spectroscopy. The prepared complexes were characterized using (CHN) analysis, flame atomic absorption, as well as conductivity measurements and magnetic susceptibility. From the obtained data, the octahedral structure was suggested for all complexes. The ligand showed tridentate nature by binding to metal ions through the N atom of antipyrine and the N,O atom of glycine. The exhibited excellent electrolytic properties, except for the Cu(II) and Zn(II) complex which exhibited non-electrolytic behavior. Theoretical calculations with DFT were conducted for all complexes. The antibacterial activity of the ligand and its complexes against (S. aureus, B. subtilis) was evaluated through the disc diffusion method. Additionally, molecular docking analysis was conducted to gain more insights into the ligand's binding energy and interaction with the S. aureus receptor. KEY WORDS: 4-Amino antipyrine, Heterocyclic ligand, Glycine, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(6), 1609-1624. DOI: https://dx.doi.org/10.4314/bcse.v38i6.9