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Predicción de los efectos mutacionales en la unión al receptor de la proteína espike de las variantes del SARS-CoV-2

Chen Bai¹, Junlin Wang¹, Geng Chen¹

¹School of Life and Health Sciences, The Chinese University of Hong Kong, Shenzhen, 2001 Longxiang Road, Shenzhen 518172, P. R. China.

Journal of the American Chemical Society

|October 14, 2021

Resumen

Las nuevas variantes de SARS-CoV-2 como Delta se propagan más rápido debido a las mutaciones que mejoran la unión del virus al receptor y reducen la efectividad de los anticuerpos. Comprender estas mutaciones ayuda a predecir nuevas variantes y desarrollar vacunas.

Área de la Ciencia:

Virología
Biología computacional
Inmunología

Sus antecedentes:

La pandemia de SARS-CoV-2 ha causado un impacto global significativo, con la evolución viral en curso y el surgimiento de variantes altamente transmisibles.
Comprender los mecanismos moleculares detrás del aumento de la infectividad y la evasión inmune de las variantes del SARS-CoV-2 es fundamental para la salud pública.

Objetivo del estudio:

Investigar la relación entre mutaciones específicas de aminoácidos en las variantes del SARS-CoV-2 y su velocidad de propagación.
Para aclarar los mecanismos subyacentes de los cambios de afinidad de unión en las proteínas virales de punta y su impacto en las interacciones de anticuerpos.
Para predecir posibles mutaciones futuras y evaluar la eficacia de los anticuerpos contra las variantes emergentes.

Principales métodos:

Utilizó un modelo computacional de grano grueso para calcular los cambios de energía libre asociados con mutaciones de un solo sitio y de sitios combinados en las variantes de SARS-CoV-2 (Reino Unido, Sudáfrica, Delta).
Se analizaron las alteraciones de la afinidad de unión en diferentes dominios de la proteína del pico.
Validado en predicciones de silicio a través de experimentos funcionales.

Principales resultados:

La propagación más rápida de las mutaciones recientes del SARS-CoV-2 está fuertemente correlacionada con una mayor afinidad de unión a los receptores humanos.
Las mutaciones, como la E484, confieren resistencia a anticuerpos específicos (por ejemplo, m396) al reducir la afinidad de unión.
Se identificaron posibles sitios de mutación futuros y se confirmaron las predicciones a través de la validación experimental.

Conclusiones:

El estudio proporciona un marco computacional para comprender y predecir la evolución del SARS-CoV-2, incluida la propagación de la variante y la resistencia de los anticuerpos.
Los hallazgos apoyan el desarrollo de estrategias de vigilancia dirigidas y el diseño informado de anticuerpos / vacunas contra las cepas evolutivas de SARS-CoV-2.

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