Thesis (Ph.D.) - Cairo University - Faculty of Science - Department of Inorganic Chemistry

This work had been done to investigate the coordination behavior of five newly synthesized organometallic schiff bases derived from condensation of 2- acetylferrocene with 2-aminothiophenol, 3-aminophenol, 1,3-diaminopropane, tris (2- aminoethyl) amine and L-histidine, towards some transition metal ions such as Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II). The organometallic ligands and their solid chelates were prepared and characterized by different analytical techniques such as elemental analyses, mass spectrometry, IR, 1H NMR, UV-Vis., molar conductance, SEM and thermal analyses techniques. SEM showed that Cd(II)- (HL1) complex had the smallest nanosize particle (15.69 nm) The molecular and electronic structure of the free ligands were optimized theoretically, and the quantum chemical parameters were calculated. The molecular structure can be used to investigate the coordination sites and the total charge density around each atom using the Gaussian03 suite of programs. The structures were fully optimized employing the DFT-based B3LYP method along with the LANL2DZ basis set. The biological activity (antimicrobial and anticancer activity) of the newly synthesized ligands and their metal chelates were also screened. It was found that HL1 had the highest antifungal activity (18 mm) against A. fumigatus fungus, Co(II)-L5 complex had the highest antibacterial activity (21 mm) against S. typhimurium gram -ve bacteria and Cd(II)-L5 complex had the lowest IC50 at all (3.50 og/ml). Molecular docking was used to predict the binding between the free ligands and some metal chelates with different proteins using MOE 2008 software

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