Investigate the Effect of SiO₂ on the Chelation Behavior of Benzothiazole Derivatives Towards, Ni(), Co(), and Cu() Metal Ions: Quantitative Structure, Cyclic Voltammetry and Biological Activity Relationships

Hydrazone derivative complexes of Ni(II), Co(II), and Cu(II) were synthesized with (N-(benzo[d]thiazol-2-yl)-3-oxo-3-(2-(1-phenylethylidene) hydrazinyl) propanamide (H2L) ligand. The structure and the chelation modes of isolated solid compounds were illustrated through different spectroscopic techniques involving (H-1 NMR, C-13 NMR, IR, UV-visible, SEM, EXD, and XRD), elemental analyses, and thermal analyses (TG, DTG). Also, the geometry and optimized structure for the prepared compounds were confirmed through applying DFT theory in addition to estimation of some parameters for example (E-HOMO, E-LUMO, dipole moment, binding energy, and MEP). As well, QTAIM topological analyses were gained using Multiwfn software. Moreover, the biological investigation for both ligand and its isolated solid complexes were measured including, antimicrobial (anti-bacterial & anti-fungal), antioxidant, DNA- binding, erythrocyte hemolysis and cytotoxicity. Additionally, the molecular docking simulations were carried out against 3W2S and 2OH4 for MCF7 and HepG-2 cells lines. Lastly, the electrochemical and redox measurements of Cu(II) were investigated to examine the complexation effect in solution via voltametric experiments in (absence/presence) of H2L ligand in mixed solvent (DOMS-H2O) at 291.15 K and different scan rates.