article · ACS Omega
Novel iron(III), cobalt(II), and copper(II) metal complexes were synthesised using a bioactive 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand. The resulting coordination compounds were characterised using spectroscopic techniques, mass spectrometry, thermal analysis, conductivity, and magnetic testing. Analytical results demonstrated that the ligand coordinates to the metal centers as a monobasic bidentate donor, whilst thermal testing determined the presence and distribution of water molecules within the complexes. Structural configurations and quantum chemical parameters were corroborated by density functional theory calculations. Laboratory in vitro evaluations showed that coordination with metal ions heightened the antibacterial, antifungal, and antioxidant efficacy of the compounds relative to the free ligand. Furthermore, molecular docking studies confirmed strong interactions with target proteins from Escherichia coli, Aspergillus flavus, and humans, correlating closely with the observed biological performance.
Bacterial and fungal pathogens pose ongoing healthcare challenges, creating a need for new therapeutic alternatives. Coordinating biologically active organic molecules with transition metals can significantly enhance their potency. By demonstrating enhanced antimicrobial and antioxidant activities compared to the parent ligand, this research supports the development of transition metal complexes as candidates in the search for effective medicinal treatments.
This research could inform the development of future antimicrobial and antioxidant formulations for pharmaceutical and healthcare applications. Drug discovery teams and medicinal chemists could use these complexes as baseline chemical scaffolds against pathogens such as Escherichia coli and Aspergillus flavus. The work remains at an early laboratory stage, having demonstrated activity solely through computational docking and in vitro screening, meaning extensive in vivo validation and clinical testing are required before real-world use.
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The main target of the current framework is the designing and synthesizing of novel iron(III), cobalt(II), and cupper(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano[3,2-<i>c</i>]quinoline-2,5(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, and antioxidant alternatives by means of using DFT calculations and molecular docking investigation. Thus, the new complexes had been synthesized and characterized using various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV spectroscopy, conductivity, and magnetic testing, as well as thermal analysis. The 4-hydroxy-2H-pyrano[3,2-<i>c</i>]quinoline-2,5(6H)-dione ligand exhibits monobasic bidentate OO donor properties toward the metal core, as shown by its infrared spectroscopic characteristics. The use of thermal analysis techniques allows for the identification and characterization of water molecules present inside the complexes, as well as the determination of their distribution patterns. The molecular structures of free ligand and its metal complex compounds have been verified through the use of density functional theory (DFT) simulations. These simulations also provide a valuable understanding of the quantum chemical characteristics associated with these structures. <i>In vitro</i> experiments were conducted to evaluate the antioxidant, antibacterial, as well as antifungal and the properties of the free ligand and its corresponding complex compounds. DATA revealed that synthesized metal complex compounds have heightened biological efficacy as related to the unbound ligand. Furthermore, molecular docking analysis was done to understand the interactions between the studied compounds and proteins derived from <i>Escherichia coli</i> (pdb ID: 2vf5), <i>Aspergillus flavus</i> (pdb ID: 3cku), and humans (pdb ID: 5IJT), which are considered to be significant in drug design. Lastly, a correlation between <i>in vitro</i> efficacies with molecular docking data was done and analyzed.
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DOI: 10.1021/acsomega.3c06274
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