New metal ion complexes were isolated after coupling with 4-(2,4-dihydroxy-5formylphen-1-ylazo)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (H 2 L) drug ligand. The structural and molecular formulae of drug derivative and its complexes were elucidated using spectral, analytical and theoretical tools. Vibrational spectral data proved that H 2 L behaves as a monobasic bidentate ligand through one nitrogen from azo group and ionized hydroxyl oxygen towards all metal ions. UV-visible and magnetic moment measurements indicated that Fe(III), Cr(III), Mn(II) and Ni(II) complexes have octahedral configuration whereas Cd(II), Zn(II) and Co(II) complexes are in tetrahedral form. The Cu(II)complex has square planar geometry as verified through electron spin resonance essential parameters. X-ray diffraction data indicated the amorphous nature of all compounds with no regular arrangement for the solid constituents during the precipitation process. Transmission electron microscopy images showed homogeneous metal ion distribution on the surface of the complexes with nanometric particles. Coats-Redfern equations were applied for calculating thermo-kinetic parameters for suitable thermal decomposition stages. Gaussian09 and quantitative structure-activity relationship modelling studies were used to verify the structural and biological features. Docking study using microorganism protein receptors was implemented to throw light on the biological behaviour of the proposed drug. The investigated ligand and metal complexes were screened for their in vitro antimicrobial activities against fungal and bacterial strains. The resulting data indicated that the investigated compounds are highly promising bactericides and fungicides. The antitumour activities of all compounds were evaluated towards human liver carcinoma (HEPG2) cell line.

Four pyrazolone derivatives and their corresponding silver complexes were synthesized and characterized. Based on elemental analysis, 1 : 2 (M : L) molar ratio was suggested for all inspected complexes. 1H, 13C NMR, mass, UV-Vis, TGA, and IR were the spectral tools used for describing the formulae. Moreover, XRD patterns and SEM pictures were used to evaluate the particle sizes which appeared strongly in nanometer range. CT-DNA study is the major consideration in this study, to test the interacting ability of all synthesized cationic complexes towards cell DNA. Each binding constant was computed and correlated with the Hammett sigma constant. Antitumor activity was examined upon three carcinoma cell lines (MCF-7, HepG2, and HCT116). The high efficiency was recorded towards MCF-7 (breast carcinoma) cell line. Kinetic studies yield essential parameters to assert on the rule of metal atom on thermal feature of organic compounds. Molecular modeling was implemented to optimize the structures of compounds. Also, molecular docking was achieved to obtain a clear view about proposed drug behavior within the affected cells. This was achieved through comparing the calculated internal energy values of all docking complexes. All the tested compounds displayed a significant interaction with breast cancer protein (strong matching with practical result) followed by DNA polymerase protein.

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