Evaluation of drug repositioning by molecular docking of pharmaceutical resources available in the Brazilian healthcare system against SARS-CoV-2.
COVID19
Drug repositioning
Molecular docking
SARS-CoV-2
SUS
Journal
Informatics in medicine unlocked
ISSN: 2352-9148
Titre abrégé: Inform Med Unlocked
Pays: England
ID NLM: 101718051
Informations de publication
Date de publication:
2021
2021
Historique:
received:
22
09
2020
revised:
03
02
2021
accepted:
11
02
2021
pubmed:
25
2
2021
medline:
25
2
2021
entrez:
24
2
2021
Statut:
ppublish
Résumé
In 2020 SARS-CoV-2 reached pandemic status, reaching Brazil in mid-February. As of now, no specific drugs for treating the disease are available. In this work, the possibility of interaction between SARS-CoV-2 viral proteins (open and closed spike protein, isolate spike protein RBD, NSP 10, NSP 16, main protease, and RdRp polymerase) and multiple molecules is addressed through the repositioning of drugs available for the treatment of other diseases that are approved by the FDA and covered by SUS, the Brazilian Public Health System. Three different docking software were used, followed by a unification of the results by independent evaluation. Afterwards, the chemical interactions of the compounds with the targets were inspected via molecular dynamics and analyzed. The results point to a potential effectiveness of Penciclovir, Ribavirin, and Zanamivir, from a set of 48 potential candidates. They may also be multi-target drugs, showing high affinity with more than one viral protein. Further
Identifiants
pubmed: 33623816
doi: 10.1016/j.imu.2021.100539
pii: S2352-9148(21)00029-0
pmc: PMC7893290
doi:
Types de publication
Journal Article
Langues
eng
Pagination
100539Informations de copyright
© 2021 The Authors.
Déclaration de conflit d'intérêts
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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