Análisis computacional de interacciones proteína–ligando que involucran compuestos de Acmella oleracea (L.) R.K. Jansen con relevancia antitumoral
DOI:
https://doi.org/10.47236/2594-7036.2026.v10.2016Palabras clave:
Acmella oleracea, ADMET, Carcinogénesis, Cribado in silico, Docking molecular, Productos naturalesResumen
La prospección de compuestos naturales se ha destacado como una estrategia prometedora para el desarrollo de nuevos agentes bioactivos con potencial aplicación antitumoral. En ese contexto, el presente estudio tuvo como objetivo evaluar, mediante enfoques in silico, el potencial de metabolitos derivados de Acmella oleracea frente a blancos moleculares asociados con la carcinogénesis. Se seleccionaron 18 compuestos de la especie, los cuales fueron sometidos a estudios de docking molecular utilizando el software AutoDock Vina contra tres proteínas relevantes: PMS2 (1H7U), PI3Kβ (4AJW y 4BFR) y COX-2 (3LN1). La validación del protocolo se realizó mediante redocking, presentando valores de RMSD compatibles con los reportados en la literatura. Los resultados indicaron que compuestos fenólicos y flavonoides glicosilados mostraron el mejor desempeño en los cálculos de acoplamiento, destacándose el ligando 2, que exhibió los menores valores de energía estimada de unión y patrones interaccionales favorables en los diferentes blancos evaluados. Adicionalmente, la evaluación predictiva de propiedades farmacocinéticas y toxicológicas (ADMET) reveló que el ligando 4 presentó el perfil más equilibrado en términos de biodisponibilidad, permeabilidad y seguridad predictiva. En conjunto, los resultados sugieren que los compuestos evaluados presentan un potencial in silico relevante para interactuar con blancos asociados al cáncer, siendo el ligando 2 prometedor desde la perspectiva del reconocimiento molecular y el ligando 4, desde el punto de vista farmacocinético. Esos hallazgos refuerzan la importancia de los enfoques integrados en la priorización de candidatos bioactivos y señalan la necesidad de validación experimental complementaria.Descargas
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