Effect of oxy-vanadium (IV) and oxy-zirconium (IV) ions in O,N-bidentate arylhydrazone complexes on their catalytic and biological potentials that supported via computerized usages

Abstract

BackgroundBased on the high coordination behavior of arylhydrazones, as pincer chelating agents, the purpose of this research is to study the synthesis, characterization and reactivity of two mononuclear oxy-vanadium (IV) and oxy- zirconium (IV) complexes (VO(ALz)2 and ZrO(ALz)2, respectively) of O,N-monobasic bidenate arylhydazone derivative (2-((2-(2,4-dinitrophenyl) hydrazineylidene)methyl)-4-nitrophenol, HALz). MethodsVarious spectroscopic methods were applied to characterize the chemical structures of the ligand and their O=M4+-complexes (NMR, UV-Vis., Mass and IR spectra). Their reactivity was estimated catalytically and biologically. The significant findingsHere, the function of the oxy-highly charged metal ion of (O=M4+: V4+ and Zr4+-ions) on reactivity of their arylhydrazone complexes was reported catalytically and biologically. The differentiation in the catalytic features of VO(ALz)2 and ZrO(ALz)2 depends on the type of O=M4+ ion, which examined in the aerobic oxidation of benzyl alcohol using tert-butyl hydroperoxide (tBuOOH) under solvent free atmosphere at 90 °C (the optimized conditions). VO(ALz)2 exhibited little more progressed catalytic potential (2 h with 89% yield of benzaldehyde) over that of ZrO(ALz)2 (6 h with 82% yield of benzaldehyde). The electron-oxygen gain/loss of O=M4+ ion in its complex catalyst displayed the major role for progressing of its catalytic potential. The catalytic oxidation of secondary alcohols to their corresponded ketones was performed with VO(ALz)2 and ZrO(ALz)2 catalysts. A mechanistic pathway was proposed depending on via DFT approach and on spectroscopic aspects.The biological action of HALz, VO(ALz)2 and ZrO(ALz)2 were studied within their binding action towards ctDNA (through UV–Visible spectroscopy and viscosity measuring) depending on the type of O=M4+ ion in their reagents. The interaction of HALz, VO(ALz)2 and ZrO(ALz)2 and was evaluated with the binding constant (2.85, 6.07 and 5.42 × 105 mol−1 dm3, respectively), which referred to their high reactivity towards ctDNA. In addition, the values of Gibbs’ free energy supported their ctNDA interaction (-31.11, -32.99 and -32.71 kJ mol−1, respectively). Both V4+ and Zr4+ ions in their complexes promoted their reactivity as antioxidant, antimicrobial and anticancer reagents more that their uncoordinated HALz ligand. The interaction with DNA-pockets was investigated through in-silico ways regarding pharmacophore query and MOE-docking module, to strengthen the biological screening. Considerably, the current MO-complexes with their effective antimicrobial, antioxidant, and cytotoxicity activity would be probably appraised for further medicinal and pharmaceutical applications.