Mostrar el registro sencillo del ítem
dc.contributor.author
Zígolo, María Antonela
dc.contributor.author
Rivero Goytia, Matías
dc.contributor.author
Poma, Hugo Ramiro
dc.contributor.author
Rajal, Verónica Beatriz
dc.contributor.author
Irazusta, Verónica Patricia
dc.date.available
2020-11-03T21:22:10Z
dc.date.issued
2020-10
dc.identifier.citation
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
dc.identifier.issn
2573-2293
dc.identifier.uri
http://hdl.handle.net/11336/117560
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
antiviral activity
dc.subject
SARS-CoV-2
dc.subject
docking;
dc.subject
plant-derived compounds
dc.subject
COVID-19
dc.subject.classification
Virología
dc.subject.classification
Ciencias Biológicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Virtual Screening of Plant-Derived Compounds Against SARS-CoV-2 Viral Proteins Using Computational Tools
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-11-03T14:59:28Z
dc.journal.volume
2020
dc.journal.pagination
1-45
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Zígolo, María Antonela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina. Universidad Nacional de Salta. Facultad de Ciencias Naturales. Escuela de Recursos Naturales; Argentina
dc.description.fil
Fil: Rivero Goytia, Matías. Silentium Apps; Argentina. Universidad Católica de Salta; Argentina
dc.description.fil
Fil: Poma, Hugo Ramiro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
dc.description.fil
Fil: Rajal, Verónica Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina. Universidad Nacional de Salta; Argentina. Nanyang Technological University.; Singapur
dc.description.fil
Fil: Irazusta, Verónica Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina. Universidad Nacional de Salta. Facultad de Ciencias Naturales. Escuela de Recursos Naturales; Argentina
dc.journal.title
ChemRxiv
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://chemrxiv.org/articles/preprint/Virtual_Screening_of_Plant-Derived_Compounds_Against_SARS-CoV-2_Viral_Proteins_Using_Computational_Tools/13118117/1
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.26434/chemrxiv.13118117.v1
Archivos asociados