Experimental and computational investigation of the interaction of various derivatives of imidazoacridine heterocyclic system with urease enzyme

Document Type : Research Article


1 Chemistry - Basic Sciences - Islamic Azad University

2 Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran


In this research work, various derivatives of the heterocyclic system, imidazo [4,5-a] acridine, which have a good history of biological activities, were prepared by using the reaction of alkylated benzoimidazoles with different aryl acetonitrile with high yields. After purifying and approving their structure, their interaction with urease enzyme was investigated in vitro and experimentally. The experimental results of their IC50 analysis show that these compounds show a very good inhibitory ability against the urease enzyme in comparison to the standard of thiourea. Also, in order to more closely examine the interaction sites in the desired ligands and urease enzyme, molecular docking and simulation methods were used. Studies show that the imidazo [4,5-a] acridine with chlorine derivative has the most interaction with urease. Also, the examination and comparison of experimental and computational results show that these studies have a very good and close agreement with each other.


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