Structure-Based Virtual Screening and Functional Validation of Potential Hit Molecules Targeting the SARS-CoV-2 Main Protease.
BRET
COVID-19
FDA-approved drugs
SARS-CoV-2 main protease
deep learning
molecular docking
natural products
structure-based virtual screening
Journal
Biomolecules
ISSN: 2218-273X
Titre abrégé: Biomolecules
Pays: Switzerland
ID NLM: 101596414
Informations de publication
Date de publication:
25 11 2022
25 11 2022
Historique:
received:
29
09
2022
revised:
10
11
2022
accepted:
12
11
2022
entrez:
23
12
2022
pubmed:
24
12
2022
medline:
27
12
2022
Statut:
epublish
Résumé
The recent global health emergency caused by the coronavirus disease 2019 (COVID-19) pandemic has taken a heavy toll, both in terms of lives and economies. Vaccines against the disease have been developed, but the efficiency of vaccination campaigns worldwide has been variable due to challenges regarding production, logistics, distribution and vaccine hesitancy. Furthermore, vaccines are less effective against new variants of the SARS-CoV-2 virus and vaccination-induced immunity fades over time. These challenges and the vaccines' ineffectiveness for the infected population necessitate improved treatment options, including the inhibition of the SARS-CoV-2 main protease (M
Identifiants
pubmed: 36551182
pii: biom12121754
doi: 10.3390/biom12121754
pmc: PMC9775371
pii:
doi:
Substances chimiques
3C-like proteinase, SARS-CoV-2
EC 3.4.22.-
Antiviral Agents
0
Biological Products
0
Losartan
JMS50MPO89
Coronavirus Protease Inhibitors
0
Coronavirus 3C Proteases
EC 3.4.22.28
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
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