Design, structural elucidation, antimicrobial and anti-inflammatory activity of Fe(III) and Ni(II) mixed ligand complexes with phenylalanine and tryptophan amino acids: Experimental, DFT, and molecular docking exploration

In this study, new mixed-ligand complexes of Fe(III) (FePheTry, [Fe(Phe)(Try)(Cl)(H₂O)]) and Ni(II) (NiPheTry, [Ni(Phe)(Try)]) incorporating the biologically relevant amino acids phenylalanine (Phe) and tryptophan (Try) were designed and synthesized to explore their potential as multifunctional bioactive agents. The work aims to contribute to the development of metal-based compounds with enhanced pharmacological properties, particularly in antimicrobial and anti-inflammatory applications. A combined experimental and theoretical approach was employed to elucidate the coordination behavior, structural features, and electronic properties of the complexes. Spectroscopic techniques, magnetic measurements, and density functional theory (DFT) calculations were utilized to gain insight into their stability and reactivity, while molecular modeling provided further understanding of their interaction with biological targets. The incorporation of aromatic amino acids as ligands is intended to improve biocompatibility and facilitate interactions with biomolecules, thereby enhancing biological performance. The investigated complexes demonstrate promising characteristics that support their potential use as lead compounds in the design of new therapeutic agents. This study highlights the importance of metal–amino acid coordination systems as a platform for developing functional materials with biomedical relevance.