Design, synthesis, structural characterization, molecular docking, antibacterial, anticancer activities, and density functional theory calculations of novel MnII, CoII, NiII, and CuII complexes based on pyrazolone-sulfadiazine azo-dye ligand

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This study was designed to prepare novel metal chelates obtained from 4-((3-methyl-5-oxo-1-phenyl-pyrazol-4-yl)diazenyl)-N-(pyrimidin-2-yl) benzenesulfon amide (MPSA). They are characterized through CHN-analysis, spectroscopic (1HNMR, FT-IR, UV–Vis), mass, and TG analysis. The FT-IR and UV–visible spectra were related to the computed results and showed good conformity. The mass spectra determined that the ligand's molecular weight and chelates matched well with the found m/z values. The optimization for the studied chelates indicated the formation of distorted octahedral geometry for the prepared chelates. The B3LYP/6–311G** level for the free ligand and the B3LYP/6–311G**-LANL2DZ functional level for the metal ions in chelates were used in density functional theory (DFT) calculations. The results showed that the DFT computations match those of the experimental ones. Using the B3LYP/6–31G(d,p) basis set, TD-DFT/PCM was applied to determine the electronic spectral transitions of the produced compounds. Also, B3LYP/6–31G(d,p) has been utilized to implement the vibrational wavenumbers, and the results are reliable with the innovative ones. The antimicrobial activities of the compounds were experimentally established against a subsection of G+ and G- bacteria. The anticancer activities of the ligand were examined against some cell lines. The MCF7 cell line had the highest activity and was subjected to the anticancer effect of the ligand and its chelates. The cytotoxicity on normal cells was estimated against normal HSF cell lines. The outcomes demonstrated that chelates enhanced their cytotoxic and anticancer properties. Molecular docking mechanisms were done to establish how the obtained substances attach to the breast cancer-targeted protein binding sites,