Virtual Screening of Drug-Like Compounds as Potential Inhibitors of the Dengue Virus NS5 Protein.
NS5 protein
dengue virus
drug-like compounds
molecular docking
virtual screening
Journal
Frontiers in chemistry
ISSN: 2296-2646
Titre abrégé: Front Chem
Pays: Switzerland
ID NLM: 101627988
Informations de publication
Date de publication:
2022
2022
Historique:
received:
03
12
2020
accepted:
10
01
2022
entrez:
28
2
2022
pubmed:
1
3
2022
medline:
1
3
2022
Statut:
epublish
Résumé
Dengue virus (DENV) is the causative agent of dengue fever. Annually, there are about 400 million new cases of dengue worldwide, and so far there is no specific treatment against this disease. The NS5 protein is the largest and most conserved viral protein among flaviviruses and is considered a therapeutic target of great interest. This study aims to search drug-like compounds for possible inhibitors of the NS5 protein in the four serotypes of DENV. Using a virtual screening from a ∼642,759-compound database, we suggest 18 compounds with NS5 binding and highlight the best compound per region, in the methyltransferase and RNA-dependent RNA polymerase domains. These compounds interact mainly with the amino acids of the catalytic sites and/or are involved in processes of protein activity. The identified compounds presented physicochemical and pharmacological properties of interest for their use as possible drugs; furthermore, we found that some of these compounds do not affect cell viability in Huh-7; therefore, we suggest evaluating these compounds
Identifiants
pubmed: 35223766
doi: 10.3389/fchem.2022.637266
pii: 637266
pmc: PMC8867075
doi:
Types de publication
Journal Article
Langues
eng
Pagination
637266Informations de copyright
Copyright © 2022 García-Ariza, Rocha-Roa, Padilla-Sanabria and Castaño-Osorio.
Déclaration de conflit d'intérêts
The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.
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