Leishmaniasis disease is a serious public health problem. This disease reaches about 10 to 12 million people, and 20-30 thousand people die yearly. The disease treatment is realized through pentavalent antimonial and glucantime. However, some studies indicated that these drugs presented high toxicity and cost. Therefore, it is urgent the search for new drugs that may combat this disease and are less toxic. This work analyzed for the first time the interaction potential of (E)-1-(4-aminophenyl)-3-phenylprop-2-en-1-one (C1), (E)-1-(4-aminophenyl)-3-(4-methoxyphenyl)-prop-2-en-1-one (C4), (E)-1-(4-aminophenyl)-3-(4ethoxyphenyl)-prop-2-en-1-one (C9) chalcones through in silico approach. The molecular docking and the molecular electrostatic potential results indicated that the chalcones analyzed presented a strong interaction with the Leishmania major receptor, with affinity energy similar to the ligand co-crystallized. Besides, the interaction potential energy analysis from molecular dynamics simulations indicated the C9 ligand interacted more strongly than the 4-bromo-2,6-dichloro-N-(1,3,5-trimethyl-1H-pyrazolyl) benzenesulfonamide ligand with the Leishmania major receptor, especially for the Phe 88, Tyr 217 and His 219 residues. Therefore, the C9 chalcone might potentially treat Leishmaniasis disease.Communicated by Ramaswamy H. Sarma.
Keywords: Leishmania; chalcones; molecular docking; molecular dynamics.