Synthesis, Structure Elucidation, Antioxidant, Molecular Docking, Molecular Dynamic Simulation, and MM-PBSA Analysis of Isatin Derivatives Bearing Thiosemicarbazone

A series of new isatin derivatives bearing thiosemicarbazone (1–8) were obtained using various isatins and N-(2-isopropylphenyl)hydrazinecarbothioamide. The intermediated thiosemicarbazide was obtained by the reaction of 1-isopropyl-2-isothiocyanatobenzene with hydrazine monohydrate. The structure and purity of all newly synthesized compounds were confirmed through standard analytical techniques, including 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, Fourier-transform infrared (FT-IR) spectroscopy, and elemental analysis. In this study, novel isatin-thiosemicarbazone derivatives were synthesized and structurally characterized using spectroscopic methods. Their antioxidant activities were evaluated by the DPPH˙ scavenging assay. Furthermore, the interactions of the compounds with urease enzyme were investigated through molecular docking and molecular dynamics simulations. The findings indicate that certain compounds exhibit promising biological activity in terms of both antioxidant potential and urease inhibition. The compounds 5 and 3 can be used as inhibitors in the treatment of urease-induced gastric disorders. These results provide valuable insights into the biological relevance of the synthesized molecules.