Spectrophotometric determination of Zr(IV), Hg(II) and U(VI) in solution with their analytical applications: Structural characterization and molecular docking of the solid complexes

Spectrophotometry was used to determine trace amounts of Zirconium(IV), Mercury(II) and Uranium(VI) in environmental, biological, pharmaceutical and industrial samples. The determination depend on the complexation reactions between albendazole reagent and metal ions [Zr(IV), Hg(II) and U(VI)] at 555 nm, 485 nm and 510 nm, respectively. The experimental conditions were explored to reach the optimum conditions for albendazole-metal ions interaction, including detection of a suitable wavelength, medium (pH), reagent concentration, surfactants effect, reaction time and temperature. Under optimum conditions, the complexes displayed apparent molar absorptivities of 0.8350 x 10(4), 0.6210 x 10(4) and 0.7012 x 10(4) L mol(-1) cm(-1); Sandell's sensitivity of 0.01092, 0.03230 and 0.03394 mu g cm(-2) and with linearity ranges of 1.0-120.0, 3.0-200.0 and 1.0-150.0 mu g mL(-1) for the developed methods, respectively. Furthermore, Elemental analysis, thermal analysis (TGA, DTG), IR, (HNMR)-H-1, spectroscopies, electrical molar conductivity and magnetic moment measurements were used to determine the structures and characteristics of the complexes. A careful examination of the IR spectra revealed that the ligand interacted with all of the metal ions described as a bidentate via the oxygen of the carbonyl of the ester moiety and the nitrogen atom of the heterocyclic -C=N- group. An octahedral geometry for Zr(IV), Hg(II) and U (VI) complexes has been postulated based on magnetic and electronic spectrum data. The band gap values indicated that these complexes were semi-conductors and belong to the same class of extremely effective solar materials. The albendazole ligand and its complexes have been biologically tested against a variety of bacterial and fungal strains, and molecular docking studies have been conducted to evaluate the optimal binding site and its inhibitory action. (C) 2022 Elsevier B.V. All rights reserved.