Estudio in silico de alcalóides derivados da Catharantus roseus en el sitio activo de Trypanosoma cruzi mediante anclaje molecular
DOI:
https://doi.org/10.33448/rsd-v11i5.28114Palabras clave:
Trypanosoma cruzi; Catharanthus roseus; Anclaje molecular.Resumen
La enfermedad de Chagas es una enfermedad tropical desatendida causada por el protozoario Trypanosoma cruzi. Actualmente, solo los fármacos benznidazol y nifurtimox se utilizan en el tratamiento de la enfermedad, sin embargo, además de los efectos adversos, estos fármacos tienen una eficacia reducida, principalmente para los casos crónicos de la enfermedad. Una alternativa viable es la investigación de nuevos fármacos a partir de productos naturales. Catharanthus roseus es una planta común en las regiones tropicales y tiene más de 130 alcaloides de interés científico relevante. El presente trabajo tuvo como objetivo investigar productos naturales en la prospección de nuevos fármacos antichagásicos. Se realizaron estudios de anclaje molecular in silico para 21 terpenoides derivados de Catharanthus roseus en el sitio activo de cruzina, la principal cisteína proteasa de Trypanosoma cruzi. Los principales resultados demostraron la formación de complejos enzimáticos de considerable estabilidad para los compuestos strictosidina (ΔG = -11,23 Kcal.mol-1), ajmalicina (ΔG = -9,59 Kcal.mol-1) y serpentina (ΔG = -9,28 Kcal.mol-1). Tales resultados demostraron una buena actividad inhibitoria enzimática de cruzain. Las predicciones a través de ADMET y PASS mostraron resultados prometedores para las tasas de absorción y la biodisponibilidad. Por lo tanto, las moléculas investigadas se consideraron prometedoras en la prospección de nuevos fármacos antichagásicos.
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Derechos de autor 2022 Janilson Lima Souza; Francisco das Chagas Alves Lima; Jeferson Vinicius Cruz; Tiago dos Reis Almeida; Cristhian Brito Bezerra da Silva
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