Molecular docking and molecular dynamics studies of sars-cov-2 inhibitors: Crocin, digitoxigenin, beta-eudesmol and favipiravir: Comparative study

José R. Mora, Sebastián A. Cuesta, Assia Belhassan, G. Salgado Morán, Tahar Lakhlifi, Mohammed Bouachrine, Peña F. Carlos, Gerli C. Lorena, Luis H. Mendoza-Huizar

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

2 Citas (Scopus)

Resumen

In this study, Crocin, Digitoxigenin, Beta-Eudesmol, and Favipiravir were docked in the active site of SARS-CoV-2 main protease (PDB code: 6LU7). The docking study was followed by Molecular Dynamics simulation. The result indicates that Crocin and Digitoxigenin are the structures with the best affinity in the studied enzyme's binding site. Still, Molecular Dynamics simulation showed that Digitoxigenin is the molecule that fits better in the active site of the main protease. Therefore, this molecule could have a more potent antiviral treatment of COVID-19 than the other three studied compounds.

Idioma originalInglés
Páginas (desde-hasta)5591-5600
Número de páginas10
PublicaciónBiointerface Research in Applied Chemistry
Volumen12
N.º4
DOI
EstadoPublicada - 15 ago. 2022

Huella

Profundice en los temas de investigación de 'Molecular docking and molecular dynamics studies of sars-cov-2 inhibitors: Crocin, digitoxigenin, beta-eudesmol and favipiravir: Comparative study'. En conjunto forman una huella única.

Citar esto