article · Journal of Taibah University for Science
New mixed-ligand metal complexes were synthesised using 2-guanidinobenzimidazole and imidazole combined with copper, oxovanadium, silver, and palladium ions. Chemical structures and mononuclear properties were confirmed using spectroscopic, analytical, and thermal methods, alongside density functional theory calculations that determined optimal three-dimensional coordination geometries. The interaction of these compounds with calf thymus DNA was evaluated through gel electrophoresis, spectroscopy, and viscosity assays, demonstrating strong binding affinity through electrostatic contact, replacement, intercalation, and groove binding. In laboratory biological testing, the compounds exhibited antibacterial, antifungal, antioxidant, and cytotoxic properties. Molecular docking simulations supported these findings, demonstrating that the palladium complex displays particularly promising inhibitory activity that aligns well with the experimental in vitro data.
Metal-based compounds capable of interacting with DNA and fighting pathogens offer useful starting points for new therapeutic agents. By demonstrating multifaceted biological actions, including antimicrobial, antioxidant, and cytotoxic properties, these findings provide structural insights that can guide the creation of more effective treatments against microbial infections and cellular disease targets.
The synthesised complexes have potential applications in early-stage pharmaceutical development as antimicrobial or anticancer agents. Pharmaceutical researchers and drug discovery laboratories could use these findings to optimise metal-based therapeutics. However, because the study is limited to basic chemical synthesis, computational modelling, and in vitro screening, the technology remains at an early laboratory stage and requires extensive preclinical testing before any commercial development.
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2-Guanidinobenzimidazole (BIG) and Imidiazole (I) ligands were utilized to synthesize Cu(II), VO(II), Ag(I), and Pd(II) as mixed ligand complexes. All studied molecules were characterized through various spectral, analytical and computational studies to find out their chemical structure. TGA was applied to identify the occurrence of H2O molecules besides the mono-nuclear property of isolated complexes. These complexes were proved through DFT study to confirm the coordinating site that was proposed and displays the optimal three-dimensional structures of the studied compounds. The binding affinity of the tested complexes with CT-DNA has been tested through agarose gel, electronic spectroscopy and viscosity measurements. Furthermore, the studied molecules might bind to CT-DNA electrostatically through exterior contact, replacement, intercalation and groove surface binding with good affinity. In-vitro anti-bacterial, anti-fungi, cytotoxic and antioxidant activities are performed for all studied compounds. MOE-docking simulation results indicate promising inhibitory features of BIGIPd complexes, in agreement with in-vitro results.
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DOI: 10.1080/16583655.2024.2350087
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