Estudio de simulación dinámica y de acoplamiento molecular sobre la prevención de la invasión de glóbulos rojos de merozoitos atacando la proteína de unión al antígeno Duffy de Plasmodium vivax con compuestos bioactivos de Zingiberáceas
DOI:
https://doi.org/10.15359/ru.38-1.18Palabras clave:
Medicamento contra la malaria, en silicio, Plasmodium vivax, PvDBP, ZingiberáceasResumen
Objetivo] Plasmodium vivax infecta ampliamente a muchas personas en algunas regiones. La singularidad de formar una etapa latente hace que la malaria vivax pueda ser inducida por una recaída por una infección adicional. En el presente estudio, utilizamos un enfoque de simulación dinámica y acoplamiento molecular para predecir la posibilidad de que compuestos bioactivos de la familia de plantas Zingiberaceae sean candidatos a fármaco contra la malaria dirigiéndose a la proteína de unión a Duffy de Plasmodium vivax (PvDBP). Se requiere la interacción molecular PvDBP-DARC para mediar el proceso de invasión de merozoitos en los glóbulos rojos. La inhibición de este proceso posiblemente pueda controlar el crecimiento y desarrollo del parásito. [Metodología] El análisis de acoplamiento molecular dio como resultado los dos compuestos principales con el valor de energía de unión más bajo, incluida la 5,7-dihidroxiflavanona (-9,3 kcal/mol) y la pinostrobina (-9,2 kcal/mol). [Resultados] Estos compuestos previstos tienen una interacción más fuerte que la cloroquina como control. Además, los compuestos potenciales también interactúan con los residuos del sitio de unión de DARC y lo mantienen durante el proceso de simulación de dinámica molecular. De lo contrario, la cloroquina como control no puede retener el 75% de los residuos de unión hacia PvDBP. El estudio de dinámica molecular reveló que los tres complejos tienen una estabilidad relativamente similar. [Conclusiones] Predijimos que los dos compuestos bioactivos tienen potencial como inhibidores de la invasión de merozoitos.
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