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Aspecto evolutivo de la dinámica conformacional de la glicoproteína de espiga
Wentao Xu1, Tianyu Guo1, Haibin Su1
1Department of Chemistry, Laboratory of Theoretical and Computational Chemistry, The Hong Kong University of Science and Technology, Hong Kong, China. haibinsu@ust.hkhaibinsu@ust.hk.
Physical chemistry chemical physics : PCCP
|January 27, 2026
Resumen
Las mutaciones de Omicron del SARS-CoV-2 alteran el movimiento del dominio de unión al receptor (RBD) de la proteína de espiga al afectar la dinámica de los glicanos. Este mecanismo molecular explica la evolución y adaptabilidad viral.
Área de la Ciencia:
- Virología
- Biología Estructural
- Biología Computacional
Sus antecedentes:
- El dominio de unión al receptor (RBD) de la proteína de espiga (S) del SARS-CoV-2 experimenta cambios conformacionales cruciales para la infectividad viral.
- Es esencial comprender cómo las mutaciones influyen en la dinámica del RBD durante la evolución viral.
Objetivo del estudio:
- Investigar el impacto de la acumulación de mutaciones en la dinámica conformacional del RBD del SARS-CoV-2.
- Elucidar los mecanismos moleculares subyacentes a la evolución y adaptabilidad viral.
Principales métodos:
- Se emplearon simulaciones de dinámica molecular a escala atómica para observar el movimiento del RBD en variantes salvajes y Omicron (BA.2, BA.4 y 5).
- El análisis de las trayectorias de dinámica molecular reveló diferencias en los patrones de movimiento del RBD.
Principales resultados:
- Se observaron diferencias significativas en el movimiento del RBD entre variantes, atribuidas a mutaciones específicas.
- Las mutaciones superficiales de la variante Omicron mostraron un fuerte efecto de acoplamiento con la dinámica de los glicanos.
- Este acoplamiento remodeló la conformación de la "puerta de glicanos", regulando el movimiento del RBD.
Conclusiones:
- Las mutaciones de la superficie viral influyen directamente en la dinámica de los glicanos, remodelando la "puerta de glicanos".
- Esto proporciona un mecanismo molecular de cómo las mutaciones regulan el movimiento del RBD y la función viral.
- Los hallazgos ofrecen una base teórica para comprender la adaptabilidad evolutiva del SARS-CoV-2.
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