article · Applied Organometallic Chemistry
New metal chelates of iron(III), copper(II), and palladium(II) were synthesised using an organic ligand derived from indolin-2-one and benzohydrazide. Detailed physical, chemical, and structural analyses revealed that the resulting complexes act as electrolytes and adopt octahedral, distorted octahedral, and square planar geometries, respectively. Computational modelling and thermal degradation studies provided insight into their electronic structures and thermodynamic stability. Laboratory evaluations showed that the compounds display notable in vitro antimicrobial efficacy against various bacterial and fungal strains, showing potency comparable to standard reference drugs. Additionally, the chelates exhibited promising antitumour performance when tested against breast, liver, and colon cancer cell lines, alongside measurable antioxidant activity. Molecular docking simulations confirmed binding interactions with specific breast cancer and bacterial proteins.
Identifying new molecular structures is vital for addressing rising antimicrobial resistance and finding more effective treatments for common cancers. By combining metal ions with synthetic organic molecules, these newly fabricated complexes demonstrate dual capability against microbial pathogens and tumour cells in early laboratory screens, providing structural templates that could inform the future development of multi-target therapeutic agents.
This work could interest pharmaceutical discovery teams and medicinal chemists exploring new metallodrug candidates for oncology or anti-infective applications. However, because the evidence is restricted to in vitro screening and computational docking simulations, the technology remains at an early discovery stage. Extensive preclinical validation, including in vivo efficacy, toxicity assessments, and formulation optimisation, will be required before any commercial development pathway can be established.
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Some novel Fe III , Cu II , and Pd II chelates incorporating N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide (MIBA) were fabricated. The tested compounds were investigated using thermogravimetric analysis (TGA), CHN, spectra analysis (IR, mass spectra, and NMR), melting point, magnetic moments, molar conductance, ultraviolet–visible spectroscopy, powder X‐ray diffraction, and computational studies. The conductance results showed that the tested Fe III , Cu II , and Pd II chelates are electrolytes. Magnetic and electronic spectra are applied to deduce the coordinating ability of the tested ligand, and the geometric structure of the studied chelates is found to be octahedral, distorted octahedral, and square planar for Fe III , Cu II , and Pd II chelates, respectively. The TGA study of these studied complexes displays that the hydrated H 2 O molecules, acetate, and nitrate are removed in the first and second degradation steps followed directly by degradation of the studied ligand leaving metal oxide as residue. The thermodynamic factors, like ΔS*, ΔH*, E*, A, and ΔG* are evaluated from the TGA curves and explained. The density functional theory (DFT)/B3LYP computation method was applied for the estimation of the molecular electrostatic potential (MEP; highest occupied molecular orbital [HOMO] and lowest unoccupied molecular orbital [LUMO]) energy for the studied compounds. In an in vitro study, the antimicrobial effects of the prepared compounds were screened on various strains of bacteria and fungi. It was found that tested compounds exposed a good biological efficacy through IC 50 results close to reference drugs and antitumor potential against (MCF‐7, Hep‐G2, and HC‐T116) cell lines. The data obtained displayed that the studied chelates showed promising antitumor activity. The studied metal chelates were screened for in vitro antioxidant efficacy using DPPH assay. The studied compounds explained dynamic satisfying performance. Also, the crystal structures of breast cancer protein (PDB ID: 3HB5) and Escherichia coli (PDB ID: 2VF5) were performed by molecular docking simulation. Data of docking simulation suggestions are which tested compounds have biological behavior as well as have obvious benefit in the pharmaceutical business.
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DOI: 10.1002/aoc.7593
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