Natural Polyphenols Inhibit the Dimerization of the SARS-CoV-2 Main Protease: The Case of Fortunellin and Its Structural Analogs.
Animals
Antiviral Agents
/ chemistry
Chlorocebus aethiops
Coronavirus 3C Proteases
/ antagonists & inhibitors
Flavonoids
/ chemistry
Glycosides
/ chemistry
Humans
Molecular Docking Simulation
Polyphenols
/ chemistry
Protease Inhibitors
/ chemistry
Protein Multimerization
/ drug effects
SARS-CoV-2
/ drug effects
Vero Cells
COVID-19 Drug Treatment
COVID-19
SARS-CoV-2
metadynamics
molecular simulations
natural products
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
07 Oct 2021
07 Oct 2021
Historique:
received:
10
08
2021
revised:
30
09
2021
accepted:
03
10
2021
entrez:
13
10
2021
pubmed:
14
10
2021
medline:
25
2
2023
Statut:
epublish
Résumé
3CL-Pro is the SARS-CoV-2 main protease (MPro). It acts as a homodimer to cleave the large polyprotein 1ab transcript into proteins that are necessary for viral growth and replication. 3CL-Pro has been one of the most studied SARS-CoV-2 proteins and a main target of therapeutics. A number of drug candidates have been reported, including natural products. Here, we employ elaborate computational methods to explore the dimerization of the 3CL-Pro protein, and we formulate a computational context to identify potential inhibitors of this process. We report that fortunellin (acacetin 7-
Identifiants
pubmed: 34641612
pii: molecules26196068
doi: 10.3390/molecules26196068
pmc: PMC8512273
pii:
doi:
Substances chimiques
Antiviral Agents
0
Flavonoids
0
Glycosides
0
Polyphenols
0
Protease Inhibitors
0
fortunellin
0
3C-like proteinase, SARS-CoV-2
EC 3.4.22.-
Coronavirus 3C Proteases
EC 3.4.22.28
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Partnership for Advanced Computing in Europe AISBL
ID : Epitope vaccines based on the dynamics of mutated SARS-CoV-2 proteins at all atom resolution
Organisme : European Social Fund
ID : MIS-5000432
Organisme : Hellenic Foundation for Research and Innovation
ID : 3725
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