Design, synthesis and biological evaluation of novel 3C-like protease inhibitors as lead compounds against SARS-CoV-2.
Future Med Chem
; 16(9): 887-903, 2024.
Article
en En
| MEDLINE
| ID: mdl-38618977
ABSTRACT
Background:
The epidemic caused by SARS-CoV-2 swept the world in 2019. The 3C-like protease (3CLpro) of SARS-CoV-2 plays a key role in viral replication, and its inhibition could inhibit viral replication. Materials &methods:
The virtual screen based on receptor-ligand pharmacophore models and molecular docking were conducted to obtain the novel scaffolds of the 3CLpro. The molecular dynamics simulation was also carried out. All compounds were synthesized and evaluated in biochemical assays.Results:
The compound C2 could inhibit 3CLpro with a 72% inhibitory rate at 10 µM. The covalent docking showed that C2 could form a covalent bond with the Cys145 in 3CLpro.Conclusion:
C2 could be a potent lead compound of 3CLpro inhibitors against SARS-CoV-2.
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Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Antivirales
/
Diseño de Fármacos
/
Simulación de Dinámica Molecular
/
Simulación del Acoplamiento Molecular
/
Proteasas 3C de Coronavirus
/
SARS-CoV-2
Límite:
Humans
Idioma:
En
Revista:
Future Med Chem
Año:
2024
Tipo del documento:
Article
País de afiliación:
China