Leishmaniasis is a disease that is caused by the protozoa Leishmania and is considered the second-highest cause of death worldwide by parasitic infection. Looking for the right chemotherapy against leishmaniases has been difficult because of the high toxicity of the most effective drugs. Computational Chemistry plays an important role in the research of new possible medicines. In this work, docking analysis was carried out to study the effects of nine 2-substituted-4,5-difuryl Imidazole on Leishmania arginase, Leishmania trypanothione synthetase amidase and Leishmania trypanothione reductase and results were compared with three known drugs, and with targets potential inhibitors. ∆G, Ki and binding interactions in the targets active sites were reported. Results show that 4, 5-di (furan-2-yl)-2-(5-(4-nitrophenyl) furan-2-yl)-1H imidazole and 4-(5-(4, 5-di (furan-2-yl)-1H-imidazol-2-yl) furan-2-yl) benzoic acid are promising leads, so further study of these compounds is recommended.
Key words: Antileishmanial activity, Molecular docking, 2-substituted-4,5-difuryl imidazoles, Leishmania arginase, Leishmania trypanothione synthetase amidase, Leishmania trypanothione reductase
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