Synthesis of 1,3,4-Thiadiazole Derivatives Using Hydrazonoyl Bromide: Molecular Docking and Computational Studies

Alkyl phenylcarbamodithioates were reacted with hydrazonoyl bromide 1a, b in ethanol containing a catalytic amount of triethylamine solution to afford and 1,3,4-thiadiazole derevatives 5a, b, respectively. In the same manner, alkyl hydrazinecarbodithioate (6-10)a, b were reacted with the appropriate hydrazonoyl bromide (1a, b) in ethanol containing a catalytic amount of triethylamine solution to afford 1,3,4-thiadiazole derivatives (13-17), respectively. Moreover, hydrazonoyl bromide 1a or 1b was reacted with 5-phenyl-1,3,4-oxadiazole-2-thione 22A in refluxing chloroform containing triethylamine to give 1,3,4-thiadiazole derivatives 21a and b, respectively. Elemental analysis, spectral data, and an alternative synthetic route were used to confirm the structures of all the newly synthesized heterocyclic compounds. AutoDock was used to screen possible drugs. To screen potential medications, AutoDock was utilized. The antiviral medications chloroquine, hydroxychloroquine, and Lopinavir, as well as their synthesized components, were all tested. Confirmation comes from molecular docking and computational investigations. The results of a detailed exploration of the structural characterization of 5b and 13b using quantum chemistry methods calculated using the DFT (B3LYP) method with a 6-31+g (d, p) basis set are presented in the computational study. The goal of this study was to investigate the molecular dynamics and structural characteristics that regulate chemical behavior, as well as to compare theoretical predictions with experimental results.