High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein.

Glycoproteins Humans Molecular Docking Simulation Molecular Dynamics Simulation Pharmaceutical Preparations Protein Binding SARS-CoV-2 COVID-19 Drug Treatment
COVID-19 SARS-CoV-2 binding energy docking molecular dynamics potential inhibitors steered molecular dynamics

Journal

Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176

Informations de publication

Date de publication:
03 2022
Historique:
pubmed: 27 10 2020
medline: 3 3 2022
entrez: 26 10 2020
Statut: ppublish

Résumé

COVID-19, which is caused by a novel coronavirus known as SARS-CoV-2, has spread rapidly around the world, and it has infected more than 29 million individuals as recorded on 16 September 2020. Much effort has been made to stop the virus from spreading, and there are currently no approved pharmaceutical products to treat COVID-19. Here, we apply an

Identifiants

DOI: 10.1080/07391102.2020.1835721 PMID: 33103586 PMC: PMC7643424
pubmed: 33103586
doi: 10.1080/07391102.2020.1835721
pmc: PMC7643424
doi:

Substances chimiques

Glycoproteins 0
Pharmaceutical Preparations 0

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

2099-2112

Auteurs

Ibrahim E Awad (IE)

Department of Chemistry, Memorial University of Newfoundland, St. John's, Canada.
ORCID: 0000-0002-6487-0270

Abd Al-Aziz A Abu-Saleh (AAA)

Department of Chemistry, Memorial University of Newfoundland, St. John's, Canada.

Sweta Sharma (S)

Department of Chemistry, University Institute of Engineering and Technology, Chhatrapati Shahu Ji Maharaj University, Kanpur, India.

Arpita Yadav (A)

Department of Chemistry, University Institute of Engineering and Technology, Chhatrapati Shahu Ji Maharaj University, Kanpur, India.
ORCID: 0000-0001-9734-0068

Raymond A Poirier (RA)

Department of Chemistry, Memorial University of Newfoundland, St. John's, Canada.

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Classifications MeSH

questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Glycoprotéines › High-throughput virtual screening of drug...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › High-throughput virtual screening of drug...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › High-throughput virtual screening of drug...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › High-throughput virtual screening of drug...
questionsmedicales.fr › Préparations pharmaceutiques › High-throughput virtual screening of drug...
questionsmedicales.fr › Métabolisme › Liaison aux protéines › High-throughput virtual screening of drug...
questionsmedicales.fr › Virus › Virus à ARN › Virus à ARN à brin positif › Nidovirales › Coronaviridae › Coronavirus › Betacoronavirus › Virus du SRAS › SARS-CoV-2 › High-throughput virtual screening of drug...
questionsmedicales.fr › Thérapeutique › Traitement médicamenteux › Traitements médicamenteux de la COVID-19 › High-throughput virtual screening of drug...