Interactions Between Remdesivir, Ribavirin, Favipiravir, Galidesivir, Hydroxychloroquine and Chloroquine with Fragment Molecular of the COVID-19 Main Protease with Inhibitor N3 Complex (PDB ID:6LU7) Using Molecular Docking.
J Nanosci Nanotechnol
; 20(12): 7311-7323, 2020 12 01.
Artículo
en Inglés
| MEDLINE | ID: covidwho-680345
ABSTRACT
We started a study on the molecular docking of six potential pharmacologically active inhibitors compounds that can be used clinically against the COVID-19 virus, in this case, remdesivir, ribavirin, favipiravir, galidesivir, hydroxychloroquine and chloroquine interacting with the main COVID-19 protease in complex with a COVID-19 N3 protease inhibitor. The highest values of affinity energy found in order from highest to lowest were chloroquine (CHL), hydroxychloroquine (HYC), favipiravir (FAV), galidesivir (GAL), remdesivir (REM) and ribavirin (RIB). The possible formation of hydrogen bonds, associations through London forces and permanent electric dipole were analyzed. The values of affinity energy obtained for the hydroxychloroquine ligands was -9.9 kcal/mol and for the chloroquine of -10.8 kcal/mol which indicate that the coupling contributes to an effective improvement of the affinity energies with the protease. Indicating that, the position chosen to make the substitutions may be a pharmacophoric group, and cause changes in the protease.
Texto completo:
Disponible
Colección:
Bases de datos internacionales
Base de datos:
MEDLINE
Asunto principal:
Antivirales
/
Neumonía Viral
/
Inhibidores de Proteasas
/
Cisteína Endopeptidasas
/
Proteínas no Estructurales Virales
/
Infecciones por Coronavirus
/
Betacoronavirus
Tipo de estudio:
Estudio pronóstico
Idioma:
Inglés
Revista:
J Nanosci Nanotechnol
Año:
2020
Tipo del documento:
Artículo
País de afiliación:
Jnn.2020.18955
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