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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.

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