Acoplamiento molecular de la interacción de imidazoles 4,5-fenil y 4,5-furilsustituidos con enzimas Cyp51 de T. Cruzi, T. Brucei y L. Infantum
Palabras clave:
imidazol; acoplamiento molecular; Trypanosoma cruzi; TrypanosomaResumen
Las subespecies Leishmania spp., Trypanosoma cruzi y Trypanosoma brucei son los agentes causantes de la leishmaniasis, la tripanosomiasis americana y la tripanosomiasis africana humana, respectivamente. Estas enfermedades no ocupan a las grandes empresas farmacéuticas, y los fármacos disponibles son ineficientes y tóxicos. Con el objetivo de indagar sobre alternativas farmacológicas se explora mediante un estudio in silico a través de un acoplamiento molecular, la diferencia que puede producirse al sustituir grupos fenilo por furilo en las posiciones 4 y 5 de imidazoles que son potenciales antiprotozoarios contra Leishmania spp., Trypanosoma cruzi y Trypanosoma brucei. En general, los grupos fenilo logran una mayor disminución de la energía libre de unión, lo cual indica una mayor afinidad por las proteínas estudiadas, sin embargo, existen excepciones debido a particularidades geométricas de los sitios activos y a las estructuras de los imidazoles.
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Derechos de autor 2022 Mariana Castro-Piñol, América García-López, Julio Rojas Vargas, Jorge Acevedo Martínez
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