An efficient synthesis for Cd(II), Cu(II), and UO2(II) complexes with N-ethyl-2-(1-(naphthalen-1-yl)ethylidene)hydrazine-1-carbothioamide under solvent-free condition using ball milling as green protocol

Abstract

In this study, the potent ligand of N-ethyl-2-(1-(naphthalen-1-yl)ethylidene)hydrazine-1-carbothioamide (H2AN) was synthesized by condensation reaction between 1-(naphthalen-1-yl)ethan-1-one and N-ethylhydrazinecarbothioamide. Subsequently, a series of Cd(II), Cu(II), and UO2(II) complexes were prepared via the green ball milling method and characterized using various instrumental techniques like (IR, UV-Visible,1H-NMR,13C-NMR, SEM, EDX, elemental analysis & magnetic measurements). Molecular modeling and DFT studies were carried out to confirm the proposed binding manner. Also, both electron localization function (ELF) and localized orbital locator (LOL) methods were used to approximate the concentration of electron density in the compounds. Moreover, MIC as well as the colorimetric assay for isolated solid compounds were tested. Moreover, molecular property and drug-likeness prediction of prepared compounds were estimated for conformity to the Lipinski rule of five. Furthermore, docking studies were applied for ligand and complexes on the active site of E. coli (PDB ID: 6F86), S. aureus (PDB ID: 3BL6) and C. albicans (PDB ID: 1IYL) receptors. Finally, cyclic voltammetry experiments were done in both absence/presence of H2AN in 0.1M KCl at fixed temperature (298.15 K) and a potential window (1 to -1v). Various concentrations of Cu(II) were used in 0.1M KCl to study the electrochemical behavior and calculate some thermodynamic parameters.