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<p>This study focused on the design and stractural characterization of two new transition metal complexes derived from Tryptophan (Trp) and 2,2'-bipyridine (Bip), coordinated with Iron(III) (FeTrpBip) and Cobalt(II) (CoTrpBip) ions. Structural elucidation of these complexes was achieved using a range of advanced analytical techniques. Thermal analysis revealed the stability and decomposition behaviors of the complexes. The data indicated that both FeTrpBip and CoTrpBip exhibit octahedral coordination geometries, with the structural formulas identified as [Fe(Trp)(Bip)(Cl)<sub>2</sub>] and [Co(Trp)(Bip)(Cl)(H<sub>2</sub>O)], respectively. To support the experimental data, Density Functional Theory (DFT) calculations had been performed. These calculations confirmed the proposed structures and provided a detailed analysis of quantum chemical parameters, including HOMO–LUMO energies, molecular orbitals, and electronic distributions, which are important for understanding the complexes' reactivity. Further, extensive in vitro biological evaluations assessed the antifungal and antibacterial evaluation of the synthesized metal complexes. The bioassays demonstrated that both FeTrpBip and CoTrpBip displayed significantly enhanced bioactivity compared to the free ligands, indicating a synergistic effect of metal coordination on the biological efficacy of the ligands. Molecular docking studies were subsequently conducted to explore the mechanisms of action of these complexes at the molecular level, specifically targeting the <i>E. coli</i> FabH–CoA (PDB ID: 1HNJ). The FabH receptor, essential for fatty acid biosynthesis, was chosen to evaluate the antimicrobial potential of the complexes. Docking simulations provided valuable insights into binding affinities, interaction energies, and key amino acid residues involved in the binding process. The results from these extensive studies highlight the significant therapeutic potential of FeTrpBip and CoTrpBip complexes, positioning them as promising reagents for further development in medical science. The observed synergistic effects due to metal coordination underscore the potential for these complexes to advance antimicrobial therapies and address challenges associated with resistant strains.</p>

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Structural and biological investigations of Fe(III) and Co(II) complexes with tryptophan and 2,2'-bipyridine: implications for antibacterial and antifungal applications

  • 期刊论文

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  • 发表日期：

    2025年3月3日

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  • Saleh AL-Ghamdi

摘要

This study focused on the design and stractural characterization of two new transition metal complexes derived from Tryptophan (Trp) and 2,2'-bipyridine (Bip), coordinated with Iron(III) (FeTrpBip) and Cobalt(II) (CoTrpBip) ions. Structural elucidation of these complexes was achieved using a range of advanced analytical techniques. Thermal analysis revealed the stability and decomposition behaviors of the complexes. The data indicated that both FeTrpBip and CoTrpBip exhibit octahedral coordination geometries, with the structural formulas identified as [Fe(Trp)(Bip)(Cl)2] and [Co(Trp)(Bip)(Cl)(H2O)], respectively. To support the experimental data, Density Functional Theory (DFT) calculations had been performed. These calculations confirmed the proposed structures and provided a detailed analysis of quantum chemical parameters, including HOMO–LUMO energies, molecular orbitals, and electronic distributions, which are important for understanding the complexes' reactivity. Further, extensive in vitro biological evaluations assessed the antifungal and antibacterial evaluation of the synthesized metal complexes. The bioassays demonstrated that both FeTrpBip and CoTrpBip displayed significantly enhanced bioactivity compared to the free ligands, indicating a synergistic effect of metal coordination on the biological efficacy of the ligands. Molecular docking studies were subsequently conducted to explore the mechanisms of action of these complexes at the molecular level, specifically targeting the E. coli FabH–CoA (PDB ID: 1HNJ). The FabH receptor, essential for fatty acid biosynthesis, was chosen to evaluate the antimicrobial potential of the complexes. Docking simulations provided valuable insights into binding affinities, interaction energies, and key amino acid residues involved in the binding process. The results from these extensive studies highlight the significant therapeutic potential of FeTrpBip and CoTrpBip complexes, positioning them as promising reagents for further development in medical science. The observed synergistic effects due to metal coordination underscore the potential for these complexes to advance antimicrobial therapies and address challenges associated with resistant strains.