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<p>Novel mixed-ligand copper(II) complexes, [Cu(chrys)(macac)] (1) and [Cu(chrys)(dbm)] (2) (where chrysH = chrysin, macacH = methyl acetoacetate, dbmH = dibenzoylmethane), were synthesized and characterized as potent multifunctional agents. The structural evidences were gathered from a suite of techniques: infrared (IR) spectroscopy identified key functional groups and binding modes, magnetic susceptibility measurements confirmed the mononuclear copper(II) center, and mass spectrometry confirmed the molecular ion. Additional insights were derived from electronic absorption spectra, electron spin resonance (ESR) spectroscopy, and thermogravimetric analysis (TGA). The collective results confirmed a distorted square planar geometry, which was further validated by Density Functional Theory (DFT) calculations. Theoretical calculations over molecular geometry, charge distribution, molecular orbital descriptions FMOs, absolute electronegativity (χ<sub>abs</sub>), and total hardness (η) of the complex, namely [Cu(chrys)(dbm)] (1), using density functional theory were also investigated. The complexes exhibit significant superoxide dismutase (SOD) mimetic activity and demonstrate potent, dose-dependent antibacterial efficacy against pathogens like <i>E. coli</i> and <i>Citrobacter</i>, outperforming standard antibiotics at higher concentrations. This combined experimental and theoretical study highlights the potential of these complexes as promising scaffolds for developing new metallodrugs with dual antioxidant and antibacterial properties.</p> Graphical abstract <p></p>

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Therapeutic potential of O4-coordinated copper(II) complexes: a synergy of DFT insights, SOD activity, and enhanced antibacterial action

  • 期刊论文

  • 发表日期：

    2026年1月3日

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  • Saeed S. Samman,
  • Munirah M. Al-Rooqi,
  • P. K. Vishwakarma,
  • Abdulrahman A. Alsimaree,
  • Jan Mohammad Mir,
  • Sultan I. Alkubaysi,
  • Rabab S. Jassas,
  • Saleh A. Ahmed

摘要

Novel mixed-ligand copper(II) complexes, [Cu(chrys)(macac)] (1) and [Cu(chrys)(dbm)] (2) (where chrysH = chrysin, macacH = methyl acetoacetate, dbmH = dibenzoylmethane), were synthesized and characterized as potent multifunctional agents. The structural evidences were gathered from a suite of techniques: infrared (IR) spectroscopy identified key functional groups and binding modes, magnetic susceptibility measurements confirmed the mononuclear copper(II) center, and mass spectrometry confirmed the molecular ion. Additional insights were derived from electronic absorption spectra, electron spin resonance (ESR) spectroscopy, and thermogravimetric analysis (TGA). The collective results confirmed a distorted square planar geometry, which was further validated by Density Functional Theory (DFT) calculations. Theoretical calculations over molecular geometry, charge distribution, molecular orbital descriptions FMOs, absolute electronegativity (χabs), and total hardness (η) of the complex, namely [Cu(chrys)(dbm)] (1), using density functional theory were also investigated. The complexes exhibit significant superoxide dismutase (SOD) mimetic activity and demonstrate potent, dose-dependent antibacterial efficacy against pathogens like E. coli and Citrobacter, outperforming standard antibiotics at higher concentrations. This combined experimental and theoretical study highlights the potential of these complexes as promising scaffolds for developing new metallodrugs with dual antioxidant and antibacterial properties.

Graphical abstract