Synthesis, Characterization of Some Thiourea Derivatives Based on 4- Methoxybenzoyl Chloride as Antioxidants and Study of Molecular Docking


Ten new thiourea derivatives 1-10 were prepared in this work using a two-stepprocess that involved reacting 4-methoxybenzoyl chloride with KSCN to afford 4-methoxybenzoyl isothiocyanate. This was followed by reaction with various amines(primary amines, secondary amines, and diamines) to give the aforementioned titleproducts 1-10. These products were characterized by FT-IR, 1H NMR and 13C NMRspectroscopy. Using the DPPH scavenging method, the antioxidant activity ofthiourea products was investigated, and derivative 8 had the greatest antioxidantactivity in comparison to the other derivatives. Moreover, molecular docking for allcompounds was studied using Autodock (4.2.6) software and Bacillus pasteuriiurease (pdb id: 4ubp) as a target protein. The best inhibitor activity and dockingscores are displayed by compound 7, followed by compounds 5 and 6, whichhighlight the importance of compounds having two thiourea moieties for higherinhibition activity.