article · Applied Organometallic Chemistry
Researchers have synthesised and characterised novel divalent metal complexes incorporating cobalt, copper, zinc, and nickel paired with an organic triazole-based ligand. Detailed spectroscopic analyses, X-ray diffraction, and computational modelling confirmed that the ligand binds in a bidentate fashion to yield octahedral geometries across the chelates. Theoretical investigations, including density functional theory and molecular docking, evaluated the binding affinity of the compounds against targets associated with breast cancer, bacterial infection in Escherichia coli, and COVID-19 protease. Laboratory testing demonstrated that the metal complexes exhibited superior in-vitro antibacterial, antifungal, antioxidant, and cytotoxic activities compared to the uncoordinated ligand. Among the evaluated chelates, the copper complex displayed notably strong biological performance across the tested profiles.
Infectious diseases and cancers remain major global health threats that require new therapeutic options. By demonstrating how pairing metal ions with specific organic molecules enhances biological potency, this research helps identify promising chemical structures. Such laboratory evaluations provide essential foundational data for developing more effective anti-infective and anticancer agents.
This work points towards potential applications in early-stage pharmaceutical discovery for antimicrobial and oncology therapeutics. The primary beneficiaries or users would be drug discovery teams within pharmaceutical companies and research institutes. Because the findings are based entirely on in-vitro laboratory assays and molecular docking models, the technology is at a very early research stage and remains far from preclinical or commercial application.
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Novel divalent chelates of Co (II), Cu (II), Zn (II) and Ni (II) were prepared and described of the form [M (NTM)(CH 3 COO) 2 ] where NTM = [1‐(4‐nitrophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methanol ligand. Elemental analyses, infrared red, 1 H and 13 CNMR, electronic, magnetic susceptibility, conductivity measurements and X‐ray diffraction studies were used to assess our divalent metal complexes. Moreover, the stability and stoichiometry of the novel metal chelates were examined through the job's method in solutions. Correlation of all spectroscopic techniques states that NTM acts as a bi‐dentate NO ligand to afford octahedral complex geometry for all the investigated metal chelates. Thermodynamic and kinetics factors for various thermal degradation phases were calculated. Moreover, B3LYP/LANL2DZ/6‐311 g(d,p) theoretical study has been applied for estimating the MEP and quantum chemical reactivity descriptors of studied molecules. Moreover, the UV–Vis absorption spectra for the investigated molecules are predicted via the time‐dependent DFT (TD‐DFT) calculations. In addition, MOE‐ docking was tested on two different proteins, the receptor of (3HB5) breast cancer mutant oxidoreductase as well as the receptor of Glucosamine‐6‐phosphate synthase in complex with glucosamine‐6‐ phosphate of (2VF5) E.coli and COVID‐19 protease. The results recommended that the (NTMCo), (NTMNi), (NTMCu) and (NTMZn) complexes showed the highest inhibitory activity compared to the other NTM ligands as antimicrobial and breast cancer candidates. Furthermore, in‐vitro anti‐bacterial, anti‐fungal, cytotoxic and anti‐oxidant performances for the selected ligand as well as its chelates were studied. All metal chelates presented superiority, proceeding free organic ligand ineffective management, definitely NTMCu complex.
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DOI: 10.1002/aoc.7486
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