Design, synthesis and biological evaluation of new series of Fe (II) complexes of 5-fluoro-2-hydroxy derived Schiff bases: Antibacterial, antioxidant, and computational study

In this research, a novel series of iron (II) complexes was synthesized using Schiff base ligands, which were created from the reaction between 5-fluoro-2-hydroxybenzaldehyde and a variety of natural amino acids, including L -glutamine, L -tryptophan, L -serine, L -leucine, L -methionine, and L -lysine. These newly synthesized compounds underwent thorough examination through mass spectrometry, IR, and UV–visible spectroscopy to determine their structural characteristics. To assess their potential health benefits, both the ligands and their iron complexes were evaluated for antioxidant and antibacterial activities. The DFT studies at the B3LYP/6–31 G(d,p) level revealed important information about molecular geometry, charge distribution, and HOMO–LUMO energy gap, which are directly related to the chemical reactivity of the synthesized ligands. The smaller energy gap indicates higher electron-donating ability, which enhances free-radical scavenging and explains the observed antioxidant activity. Molecular docking studies against the ribosyltransferase enzyme target 3GEY showed strong binding affinity through hydrogen bonding and electrostatic interactions. These results support the experimental antioxidant and antibacterial activities, suggesting that the synthesized compounds and complexes may act as promising bioactive agents for drug development…