Transition metal complexes of sulfonamide-based schiff base ligand: Synthesis, characterization, a biological assessment, DFT, and ADME studies

The present study examines the synthesis of Schiff bases through the reaction between 2‑hydroxy-5-nitrobenzaldehyde and sulfacetamide (N-(4-aminophenylsulfonyl)acetamide). The structure of the ligand and metal complexes (Cu+2, Ni+2, Co+2) was characterized using a variety of techniques, including elemental analysis, magnetic susceptibility, molar conductivity, UV–Vis, FT-IR, NMR, and LC-MS/MS. The cytotoxic effects of the complexes and ligand were tested on three cell lines: human epidermoid carcinoma (HTB-54), lung adenocarcinoma (A549), and neuroblast (SH-SY5Y). Furthermore, the antibacterial capabilities of Schiff base and its metal complexes were evaluated against a range of bacterial strains, including B. cereus and S. aureus, as well as resistant gram-positive and gram-negative bacteria like S. typhimurium and E. coli, and fungi like C. albicans. In the computational chemistry section, the physicochemical properties of the synthesized compounds, including EHOMO, ELUMO, ΔEGap, electrophilic index, chemical hardness, chemical potential, electrophilicity index, and chemical softness, were investigated using the B3LYP/6–31G* basis set of density functional theory (DFT). © 2024 Elsevier B.V.