Computational Screening of Phenylamino-Phenoxy-Quinoline Derivatives against the Main Protease of SARS-CoV-2 Using Molecular Docking and the ONIOM Method.
SARS-CoV-2 main protease
coronavirus
molecular docking
quinoline
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
09 Mar 2022
09 Mar 2022
Historique:
received:
16
02
2022
revised:
05
03
2022
accepted:
07
03
2022
entrez:
26
3
2022
pubmed:
27
3
2022
medline:
31
3
2022
Statut:
epublish
Résumé
In the search for new anti-HIV-1 agents, two forms of phenylamino-phenoxy-quinoline derivatives have been synthesized, namely, 2-phenylamino-4-phenoxy-quinoline and 6-phenylamino-4-phenoxy-quinoline. In this study, the binding interactions of phenylamino-phenoxy-quinoline derivatives and six commercially available drugs (hydroxychloroquine, ritonavir, remdesivir, S-217622, N3, and PF-07321332) with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (M
Identifiants
pubmed: 35335157
pii: molecules27061793
doi: 10.3390/molecules27061793
pmc: PMC8955101
pii:
doi:
Substances chimiques
Lactams
0
Nitriles
0
Quinolines
0
Viral Proteins
0
nirmatrelvir
7R9A5P7H32
Proline
9DLQ4CIU6V
Peptide Hydrolases
EC 3.4.-
Cysteine Endopeptidases
EC 3.4.22.-
Leucine
GMW67QNF9C
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Thailand Research Fund
ID : 2536708/41859
Organisme : Chulabhorn Research Institute
ID : 2536708/41859
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