Synthesis and Molecular Docking Studies of New Pyrimidinone ring Containing 1,2,3-Triazole Derivatives

The current work describes the design, synthesis and molecular mocking studies of a series of new 1,4-disubstituted-1,2,3-triazole linked 2-pyrimidinone derivatives. Firstly, 4-(4-acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzene sulfonic acid 1 was synthesized as a key starting material. This compound was reacted with a series of aromatic aldehydes under-investigated conditions to give a new series of chalcones 2a-f. Reaction of compounds 2a-f with urea in the presence of an aqueous solution of sodium hydroxide led to the construct 2-pyrimidinone ring system to obtain a series of new compounds containing 1,2,3-triaozle ring and pyrimidinone ring 3a-f. The newly synthesized compounds 2a-f and 3a-f were characterized by FT-IR, 1H-NMR and 13C-NMR spectra. In-silico molecular docking simulations, compounds 3a-f and their precursors 2a-f were conducted on two selected proteins: 7dpp and 8cx9. The results revealed that all of the newly synthesized compounds 2a-f and 3a-f displayed have a good binding affinity with the target proteins and higher than values recorded for the selected three standard antiviral drugs.