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Descifrando el Código de la Cápside: Un Enfoque Computacionalmente Factible para Investigar las Interacciones

Jonathan W P Zajac^1,2, Idris Tohidian³, Praveen Muralikrishnan^2,4

¹Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, United States.

Journal of chemical theory and computation

|February 25, 2026

Resumen

El desarrollo de biológicos virales estables como las vacunas requiere la comprensión de las interacciones con los excipientes. Un nuevo método computacional, CapSACIN, permite el análisis de alto rendimiento de estas interacciones, mejorando las estrategias de formulación.

Área de la Ciencia:

Biofísica
Biología Computacional
Desarrollo de Vacunas

Sus antecedentes:

Los biológicos virales (vacunas, partículas similares a virus) tienen una vida útil limitada, lo que dificulta su eficacia y distribución.
Los excipientes son cruciales para estabilizar las formulaciones virales, pero la identificación de los óptimos es un desafío debido a las interacciones complejas y al vasto espacio de diseño.
Las simulaciones actuales de dinámica molecular luchan con las demandas computacionales de las grandes cápsides virales.

Objetivo del estudio:

Presentar CapSACIN, un marco computacional novedoso para la investigación de alto rendimiento y atómica de las interacciones virus-excipiente.
Permitir la exploración eficiente del espacio de diseño de excipientes para la estabilización de biológicos virales.
Abordar las limitaciones computacionales de la simulación de grandes estructuras virales.

Principales métodos:

Desarrollo del marco CapSACIN (Capsid Surface Abstraction and Computationally-Induced Nanofragmentation).
Aplicación de CapSACIN para modelar el virus no envuelto, el parvovirus porcino (PPV).
Utilización de simulaciones de dinámica molecular en modelos de superficie de PPV abstraídos.

Principales resultados:

Se identificó que el eje de simetría 2 veces en PPV es más débil a nivel molecular en comparación con los ejes 3 y 5 veces.
Se demostró una excelente concordancia entre las simulaciones de CapSACIN y los datos experimentales sobre los efectos de los excipientes en la estabilidad térmica de PPV.
Se mostró la capacidad de CapSACIN para el análisis de alto rendimiento y resolución atómica de las interacciones virus-excipiente.

Conclusiones:

CapSACIN proporciona un método computacionalmente eficiente para estudiar las interacciones virus-excipiente a nivel molecular.
El marco ayuda a comprender la estabilidad de la cápside y a optimizar las formulaciones para biológicos virales.
Este enfoque acelera el descubrimiento de excipientes efectivos, mejorando la vida útil y la distribución de vacunas y productos relacionados.

Palabras clave:

interacciones virus-excipiente diseño de biológicos estabilidad de vacunas métodos computacionales formulación de biológicos nanopartículas virales dinámica molecular excipientes farmacéuticos diseño de vacunas estabilidad de proteínas

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