Exploration of Novel Nickel(II) and Copper(II)–Levofloxacin Mixed‐Ligand Complexes: Structural Study, DFT Insights, Molecular Docking, and In Vitro Bioactivity Assessment
Abstract
ABSTRACT In this study, we combined NiCl2 and CuCl2 with levofloxacin (LEV) in the presence of 2,6‐di(1H‐pyrazol‐1‐yl)pyridine (DPP) to generate two novel NiLEVDPP and CuLEVDPP mixed‐ligand complexes. Evaluating their antibacterial, antifungal, anti‐inflammatory, and antioxidant properties was the goal. Numerous analytical methods, such as elemental analysis, molar conductivity, electronic spectroscopy, infrared spectroscopy, mass spectrometry, magnetic susceptibility measurements, and thermogravimetric analysis, were used to confirm the chelation process and determine the structures of these complexes. The findings demonstrated that the carbonyl and carboxylic oxygen atoms in LEV and the –C=N– nitrogen of DPP's pyridine and pyrazole rings facilitate coordination between LEV and the metal ions. The octahedral geometries of the Ni(II) (NiLEVDPP) and Cu(II) (CuLEVDPP) complexes were proposed and confirmed by density functional theory (DFT) calculations. In addition, metrics including energy gaps, chemical hardness, softness, chemical potential, and electrophilicity index were studied. Frontier molecular orbitals (HOMO and LUMO) and molecular electrostatic potential (MEP) were also investigated. The synthesized compounds showed remarkable efficiency when tested in vitro against a variety of harmful bacteria and fungi for their antibacterial activities. Additionally, the anti‐inflammatory effects were studied, and the antioxidant activity was evaluated using the DPPH test. The…
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Evidence Hub reads this as a simulation / modelling, done in cell cultures (in vitro) and computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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