COMBINATION AND MOLECULAR DOCKING STUDIES OF 1,2,3-TRIAZOLE, PYRIMIDIN-2-THIONE RINGS FOR POTENTIAL ANTI-COVID-19 ACTIVITY

A combination of 1,2,3-triazole and pyrimidin-2-thione moieties in the same matrix was achieved via a multi-step synthetic pathway. The target novel 1,2,3-triaozle-pyrimidin-2-thione derivatives 4a-f were obtained via the condensation reaction of the synthesized chalcones 3a-f with thiourea in the presence of sodium hydroxide. Compounds 4a-f were characterized by FT-IR, 1H-NMR and 13C-NMR spectroscopies. The biological activity of the synthesized compounds 4a-f and their precursors 3a-f as antiviral was studied by molecular docking analysis against two selected enzymes (7dpp and 8cx9) which play an essential role in SARS-CoV-2 replication. Practically, the results revealed that all the synthesized compounds 4a-f and their precursors 3a-f displayed a promising binding affinity into the active site pocket through the target proteins compared to Remdesivir, X77 and N3 as standard antiviral drugs.