Vol. 6, Issue 1, Part A (2024)

In the current work, a series of compounds containing of [1, 3, 4]oxadiazole-2-thione and triazole structural framework synthesized by multistep reaction, the first step synthesis of ethyl 2-(4-acetamidophenoxy)acetate (P₁) by reaction of N-(4 hydroxyphenyl) acetamide with ethylchloroacetate, This ester were converted to the corresponding N-[4-(2-hydrazineyl-2-oxoethoxy) phenyl] acetamide (P₂) by reaction with hydrazine hydrate, which reacted with carbon disulfide to afford [1, 3, 4] oxadiazole -2- thion (P₃). The compound was prepared by two methods, microwave and classic method after which derivatives of oxadiazole (P_3a-P_3b) were prepared from the reaction of S- alkylation with chloroacetic acid and methyl iodide. Then, triazole (P4) was prepared by reacting oxadiazole with 99% hydrazine hydrate. The prepared compounds were characterized by element analysis, ¹H-NMR, ¹³C-NMR, and FT-IR spectral techniques biological activity of synthesized compounds was investigated against two groups of four bacterial genera. The compounds showed inhibitory activity against Klebsiella pneumonia bacteria whereas effective against other species. In silico molecular docking study was performed for the active compound where the (P_3a and P_3b) compounds showed good docking scores and RMSD values with good binding mods. To anticipate the action, response, and transport of synthesized molecules in human metabolism In silico sADME calculations were conducted and showed the two compounds safe and have good hydrophilicity.