Exploration of novel sulfoanhydride derivatives and their metal complexes: Design, characterization, and bioactivity evaluation in vitro and in silico study

This study New derivative have been prepared sulfoanhydride derivatives and metal complexes, characterizes their properties via FTIR, NMR, UV-Vis, and XRD, In this research, a new 4-nitrobenzoic 2-(4-nitrophenyl) hydrazinecarbothioic thioanhydride, was synthesized. The preparation involved reacting nitrophenylhydrazine with carbon disulfide and a reaction with nitrobenzoyl chloride to yield the final ligand. The structure of the compound was confirmed using multiple spectroscopic techniques, including, H-NMR, FT-IR, UV-Vis, CHNS, and mass spectrometry. From this ligand, several complexes with divalent metal ions were synthesized by reacting it with metal chlorides such as Co(II), Ni(II), Cu(II), Zn(II), and Cd(II). The structures of these metal-ion complexes were analyzed using elemental analysis, FT-IR, UV-Vis, magnetic susceptibility, and atomic absorption spectrophotometry. Additionally, the ligand and its metal complexes were tested for antimicrobial activity, showing significant effectiveness against selected microorganisms. The results of molecular docking were impressive for all complexes against proteins selected as antibiotic targets, with diverse associations and a fair number of highly effective hydrogen bond, and evaluates bioactivity through in vitro and in silico methods to assess interactions, pharmacokinetics, and therapeutic potential. KEY WORDS: Dithiocarbamates, Sulfoanhydride, Molecular docking, Antimicrobial activity Bull. Chem. Soc. Ethiop. 2025, 39(9), 1733-1745. DOI: https://dx.doi.org/10.4314/bcse.v39i9.7