1,3,4-Oxadiazoles and 1,2,3-oxadiazoles are well known heterocyclic compounds, which acts both as biomimetic and reactive pharmacophores. Many of them are key compounds with potential biological activities. A sequence of novel 1,2,3-oxadiazole derivatives having 2-[(piperazin-1-yl)ethyl]thio moiety were synthesized by multistep synthesis. The newly synthesized compounds were well characterized, and their antimicrobial activities were carried out by disk diffusion and broth dilution methods. Further, among the series of compounds 5a-l, compound 5f demonstrated a good inhibition against all the tested strains. Also, in silico analyses including molecular docking simulations, molecular dynamics simulations, and binding free energy calculations predicted that the compound 5f had an extensive and stable interaction with the target proteins. In addition, ADMET analysis also predicted that 5f demonstrated no toxicity and carcinogenicity. This makes 5f one of the potent antimicrobial agents which can be used as a potential drug in the near future.

1,3,4-恶二唑和 1,2,3-恶二唑是众所周知的杂环化合物，可作为仿生和反应性药效团。其中许多是具有潜在生物活性的关键化合物。通过多步合成合成了具有2-[(哌嗪-1-基)乙基]硫基部分的新型1,2,3-恶二唑衍生物序列。新合成的化合物得到了很好的表征，它们的抗菌活性通过圆盘扩散和肉汤稀释方法进行。此外，在一系列化合物5a-l中，化合物5f对所有测试菌株均表现出良好的抑制作用。此外，在硅包括分子对接模拟、分子动力学模拟和结合自由能计算在内的分析预测，化合物5f与目标蛋白具有广泛而稳定的相互作用。此外，ADMET分析还预测5f没有表现出毒性和致癌性。这使得5f成为一种有效的抗菌剂，可在不久的将来用作潜在药物。