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Synthesis, characterization, and biological evaluation of ternary Fe(III) mixed-ligand complexes: Combined experimental and theoretical studies
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DOI：10.1016/j.molstruc.2026.145982.png)
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Abstract
En 中文
The escalating crisis of antimicrobial resistance necessitates innovative strategies for developing new antibacterial agents. This study addresses the significant research gap in Fe(III)-based metallodrugs by designing, synthesizing, and comprehensively evaluating a novel series of ternary Fe(III) mixed-ligand complexes incorporating 1,10-phenanthroline, benzoic acid, and adenine/guanine/cytosine.. These complexes were fully characterized via spectroscopic, analytical, and thermal methods, with Density Functional Theory (DFT) calculations confirming an octahedral geometry. Conceptual DFT analysis provided insights into their electronic structure and reactivity, revealing a notable correlation between lower chemical hardness and higher antibacterial activity. While in vitro antibacterial assays showed reduced activity for the complexes compared to free ligands, a result attributed to chelation and steric effects, in silico molecular docking against DNA gyrase from E. coli and S. aureus revealed exceptionally high binding affinities, far surpassing standard inhibitors. This striking dichotomy between cellular and enzymatic targeting highlights the promising potential of these complexes as selective enzyme inhibitors and underscores the critical role of bioavailability in metallodrug design. The study not only introduces a new class of Fe(III) complexes with a unique ligand combination but also provides a robust experimental-theoretical framework for future optimization towards novel antibacterial therapeutics or alternative applications in biosensing.
Keywords:
Fe(III) mixed-ligand complexes
1, 10-phenanthroline
Benzoic acid
Nucleobases
Antibacterial activity
DFT
Molecular docking
Journal
IF:
4.7
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3.5W
Citations:
6.6W
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Cited Papers