Binary-QSAR guided virtual screening of FDA approved drugs and compounds in clinical investigation against SARS-CoV-2 main protease.
SARS-CoV-2
drug repurposing
virtual screening
Binary QSAR
Journal
Turkish journal of biology = Turk biyoloji dergisi
ISSN: 1303-6092
Titre abrégé: Turk J Biol
Pays: Turkey
ID NLM: 9434434
Informations de publication
Date de publication:
2021
2021
Historique:
received:
28
06
2021
accepted:
06
08
2021
entrez:
22
11
2021
pubmed:
23
11
2021
medline:
23
11
2021
Statut:
epublish
Résumé
With the emergence of the new SARS-CoV-2 virus, drug repurposing studies have gained substantial importance. Combined with the efficacy of recent improvements in ligand- and target-based virtual screening approaches, virtual screening has become faster and more productive than ever. In the current study, an FDA library of approved drugs and compounds under clinical investigation were screened for their antiviral activity using the antiviral therapeutic activity binary QSAR model of the MetaCore/MetaDrug platform. Among 6733-compound collection, we found 370 compounds with a normalized therapeutic activity value greater than a cutoff of 0.75. Only these selected compounds were used for molecular docking studies against the SARS-CoV-2 main protease (M
Identifiants
pubmed: 34803447
doi: 10.3906/biy-2106-61
pmc: PMC8573836
doi:
Types de publication
Journal Article
Langues
eng
Pagination
459-468Informations de copyright
Copyright © 2021 The Author(s).
Déclaration de conflit d'intérêts
CONFLICT OF INTEREST: The authors declare that there is not any conflict of interest.
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