Estudio computacional sobre la reactividad y acoplamiento de aliina y astragalina como potenciales inhibidores de la proteasa principal del SARS-CoV-2

Palabras clave: Proteasa principal, Acoplamiento molecular, Semiempírico PM7, Astragalina, Aliina

Resumen

En el presente trabajo realizamos el estudio de reactividad para astragalina y aliina en el nivel de teoría semiempírico PM7 en la fase acuosa y empleando parámetros de reactividad global derivados de la Teoría de los funcionales de la densidad. Los resultados indican que aliina es mejor electrófilo, mientras que astragalina es una especie menos mutagénica. Se analizó también la capacidad de estos compuestos para acoplarse al proteasa MPro del SARS-COV-2 con la intención de determinar su potencial para inhibir la replicación de este virus. A partir del estudio de acoplamiento molecular Se evaluaron las afinidades de unión de los complejos y los valores de ΔG obtenidos para aliina y astragalina fueron -6.77 kcal mol-1 y -8.52 kcal mol-1, respectivamente. Aliina mostró interacciones con la proteasa principal (Mpro) del SARS-CoV-2 de tipo van der Waals con los residuos CYS145 y HSD164 que presentan la actividad catalítica Mpro del SARS-CoV-2. Por otro lado, astragalina interactúa con la proteasa mediante puentes de hidrógeno e interacciones tipo π-alquil con el residuo CYS145 y con HSD164 por interacción de enlaces de carbón. Estos resultados sugieren que los metabolitos aliina y astragalina interactúan con el bolsillo catalítico de la proteasa por lo que podrían actuar como inhibidores de la replicación del virus SARS-CoV-2.

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Publicado
2023-01-05
Cómo citar
Lopez-Orozco, W., Mendoza-Huizar, L. H., Álvarez-Romero, G. A., & Torres-Valencia, J. de J. M. (2023). Estudio computacional sobre la reactividad y acoplamiento de aliina y astragalina como potenciales inhibidores de la proteasa principal del SARS-CoV-2. Pädi Boletín Científico De Ciencias Básicas E Ingenierías Del ICBI, 10(20), 126-130. https://doi.org/10.29057/icbi.v10i20.9755
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