Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations.
Chem Commun (Camb)
; 56(62): 8854-8856, 2020 Aug 04.
Artículo
en Inglés
| MEDLINE | ID: covidwho-635466
ABSTRACT
Using a combination of enhanced sampling molecular dynamics techniques and non-equilibrium alchemical transformations with full atomistic details, we have shown that hydroxychloroquine (HCQ) may act as a mild inhibitor of important functional proteins for SARS-CoV2 replication, with potency increasing in the series PLpro, 3CLpro, RdRp. By analyzing the bound state configurations, we were able to improve the potency for the 3CLpro target, designing a novel HCQ-inspired compound, named PMP329, with predicted nanomolar activity. If confirmed in vitro, our results provide a molecular rationale for the use of HCQ or of strictly related derivatives in the treatment of Covid-19.
Texto completo:
Disponible
Colección:
Bases de datos internacionales
Base de datos:
MEDLINE
Asunto principal:
ARN Polimerasa Dependiente del ARN
/
Cisteína Endopeptidasas
/
Papaína
/
Proteínas no Estructurales Virales
/
Simulación de Dinámica Molecular
/
Hidroxicloroquina
Tipo de estudio:
Estudio pronóstico
Límite:
Humanos
Idioma:
Inglés
Revista:
Chem Commun (Camb)
Asunto de la revista:
Química
Año:
2020
Tipo del documento:
Artículo
País de afiliación:
D0cc03558k
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