Synthesis and Identification of Novel Potential Thiadiazole Based Molecules Containing 1,2,3-triazole Moiety Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach

Abstract

In the present study, 1-(5-Methyl-1-(5-(methylthio)-1,3,4-thiadiazol-2-yl)-1H-1,2,3-triazol-4-yl) ethan-1-one 2 was used as predecessor molecule for synthesis of methyl 2-(1-(5-methyl-1-(5-(methylthio)-1,3,4-thiadiazol-2-yl)-1H-1,2,3-triazol-4-yl) ethylidene) hydrazine-1-carbodithioate 3. The latter compound was utilized to synthesize two new 1,3,4-thiadiazole-1,2,3-triazole hybrids 6 and 7 via its reaction with the appropriate hydrazonoyl halide derivatives 4 and 5. All the newly prepared derivatives' chemical composition was inferred from microanalytical and spectral data (FT-IR, Mass spectrometry, 1H-NMR, and 13C-NMR). Coronavirus disease (COVID-19) is an infectious disease that can cause respiratory tract infections of humans and vertebrate animals. Herein, we reported a structure-aided in silico virtual screening to identify their antiviral activity against Coronavirus through inhibition of main coronavirus protease, which plays an essential role in propagating the disease. The newly synthesized compounds showed good docking scores to COVID-19 main protease.