Preparation, Spectroscopic Elucidation, Antioxidant Potential, Enzyme Inhibition, and Molecular Docking Studies of Novel Schiff Base‐Derived Thiosemicarbazones

ABSTRACT New thiosemicarbazones bearing Schiff base ( 1–7 ) were prepared from 4‐(dimethylamino)benzaldehyde and thiosemicarbazides. The reaction of various isothiocyanates with hydrazine monohydrate resulted in the thiosemicarbazides. The structural frameworks of the newly developed derivatives were confirmed by elemental analysis and conventional spectroscopic methods, namely, FT‐IR, 1 H, and 13 C NMR. The in vitro antioxidant activity of the synthesized series was evaluated using the DPPH • (1,1‐diphenyl‐2‐picrylhydrazyl) scavenging method. The results indicated that the inhibitory concentrations (IC 50 ) of the compounds ranged from 8.50 ± 0.14 to 31.44 ± 1.39 µg/mL, with compound 6 exhibiting the most potent antioxidant activity. Additionally, the inhibitory activities of urease and xanthine oxidase (XO) were assessed, and the interactions of the compounds with these enzymes were also analyzed. Molecular docking was performed to assess the interactions between each molecule and the active sites of urease and XO.