Artículo
Virtual Screening of Plant-Derived Compounds Against SARS-CoV-2 Viral Proteins Using Computational Tools
Zígolo, María Antonela
; Rivero Goytia, Matías; Poma, Hugo Ramiro
; Rajal, Verónica Beatriz
; Irazusta, Verónica Patricia
![Icon](/themes/CONICETDigital/images/conicet.png)
![Icon](/themes/CONICETDigital/images/conicet.png)
![Icon](/themes/CONICETDigital/images/conicet.png)
![Icon](/themes/CONICETDigital/images/conicet.png)
Fecha de publicación:
10/2020
Editorial:
American Chemical Society
Revista:
ChemRxiv
ISSN:
2573-2293
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The new SARS-CoV-2, responsible for the COVID-19 pandemic, has been threatening public health worldwide for half a year. The aim of this work was to evaluate compounds of natural origin, mainly from medicinal plants, as potential SARS-CoV-2 inhibitors through docking studies. The viral spike (S) glycoprotein and the main protease Mpro, involved in the recognition of virus by host cells and in viral replication, respectively, were the main molecular targets in this study. The best energy binding values for S protein were, in kcal/mol: -19.22 for glycyrrhizin, -17.84 for gitoxin, -12.05 for dicumarol, -10.75 for diosgenin, and -8.12 for delphinidin. For Mpro were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for α-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid. In addition, the synthetic drugs umifenovir, chloroquine, and hydroxychloroquine were used as controls for S protein, while atazanavir and nelfinavir were used for Mpro. Key hydrogen bonds and hydrophobic interactions between natural compounds and the respective viral proteins were identified, allowing us to explain the great affinity obtained in those compounds with the lowest binding energies. These results suggest that these natural compounds could potentially be useful as drugs to be experimentally evaluated against COVID-19.
Palabras clave:
antiviral activity
,
SARS-CoV-2
,
docking;
,
plant-derived compounds
,
COVID-19
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(INIQUI)
Articulos de INST.DE INVEST.PARA LA INDUSTRIA QUIMICA (I)
Articulos de INST.DE INVEST.PARA LA INDUSTRIA QUIMICA (I)
Citación
Zígolo, María Antonela; Rivero Goytia, Matías; Poma, Hugo Ramiro; Rajal, Verónica Beatriz; Irazusta, Verónica Patricia; Virtual Screening of Plant-Derived Compounds Against SARS-CoV-2 Viral Proteins Using Computational Tools; American Chemical Society; ChemRxiv; 2020; 10-2020; 1-45
Compartir
Altmétricas