Synthesis and Molecular Docking Studies of New 1,2,3-Triazole Derivatives Bearing Cyclohexa-2,4-Dienone for Potential Antivirus Activity

Abstract

In this study, many new 1,4-disubstituted-1,2,3-triazole derivatives with a cyclohexa-2,4-dienone ring system are synthesized and their molecular docking analysis is conducted. Under basic circumstances, a series of 1,4-disubstituted-1,2,3-triazole derivatives 3a-e were reacted with ethyl acetoacetate to produce the target compounds 4a-e. FT-IR, ¹H-NMR, and ¹³C-NMR spectroscopies were used to identify compounds 4a–e. The resulting compounds 4a–e were tested on two chosen proteins, 7dpp and 8cx9, as possible antiviral agents using in-silico molecular docking simulations. Comparing the newly synthesized compounds 4a–e to three popular antiviral drugs, the results showed that all of them had a strong binding affinity with the target proteins.