In this paper, novel 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-N-arylacetamide derivatives (7a–l) are designed, synthesized, and evaluated in vitro for their urease inhibitor activities. The compounds are synthesized efficiently in three steps in high isolated yields from amines, 2-chloroacetyl chloride, hydrazinecarbothioamide, and carbon disulfide. The molecular docking simulation were performed using AutoDock4 by docking all synthesized compound and standard inhibitors into the crystal structure of Jack bean urease. Comparison between the urease inhibitory activity of compounds 7a–l with the IC₅₀ of (2.85–5.83 µM) and thiourea and hydroxyurea as standards inhibitors with the IC₅₀ of (22.00 and 100.00 µM, respectively) proved the high activity of the synthesized compounds against the mentioned enzyme. Docking results were in good agreement with experimental results and indicate that synthesized compounds could interact well with the active site of the urease enzyme and among all; compound 7j shows more favorable interactions with the active site which confirm its great inhibitory activity with IC₅₀ of 2.85 µM. Therefore, compound 7j might be a promising candidate for further evaluation.

在本文中，设计，合成了新型的2-（（5-氨基-1,3,4-噻二唑-2-基）硫代）-N-芳基乙酰胺衍生物（7a–l），并对其体外脲酶抑制剂进行了评估。活动。从胺，2-氯乙酰氯，肼甲硫基酰胺和二硫化碳中以高分离产率通过三步高效合成化合物。通过将所有合成的化合物和标准抑制剂对接至波豆脲酶的晶体结构中，使用AutoDock4进行了分子对接模拟。化合物的脲酶抑制活性之间的比较图7a-1与IC ₅₀羟基脲（2.85-5.83μM）的硫脲并且与IC标准抑制剂₅₀（分别为22.00和100.00 µM）的摩尔数证明了合成化合物对上述酶的高活性。对接结果与实验结果吻合良好，表明合成的化合物可以与脲酶的活性位点以及所有位点之间良好地相互作用。化合物7j与活性位点之间表现出更有利的相互作用，这证实了其强大的抑制活性，IC ₅₀为2.85 µM。因此，化合物7j可能是进一步评估的有希望的候选者。