Design, synthesis, docking study and urease inhibitory activity evaluation of novel 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)- N -arylacetamide derivatives

摘要: 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 synthesized efficiently three steps high isolated yields from amines, 2-chloroacetyl chloride, hydrazinecarbothioamide, carbon disulfide. molecular docking simulation were performed using AutoDock4 by all compound standard inhibitors into the crystal structure of Jack bean urease. Comparison between inhibitory activity 7a–l with IC50 (2.85–5.83 µM) thiourea hydroxyurea as standards (22.00 100.00 µM, respectively) proved against mentioned enzyme. Docking results good agreement experimental indicate that could interact well active site enzyme among all; 7j shows more favorable interactions which confirm its great 2.85 µM. Therefore, might be a promising candidate further evaluation.