Drug repositioning to target NSP15 protein on SARS-CoV-2 as possible COVID-19 treatment.
J Comput Chem
; 42(13): 897-907, 2021 05 15.
Article
em En
| MEDLINE
| ID: mdl-33713492
SARS-CoV and SARS-CoV-2 belong to the subfamily Coronaviridae and infect humans, they are constituted by four structural proteins: Spike glycoprotein (S), membrane (M), envelope (E) and nucleocapsid (N), and nonstructural proteins, such as Nsp15 protein which is exclusively present on nidoviruses and is absent in other RNA viruses, making it an ideal target in the field of drug design. A virtual screening strategy to search for potential drugs was proposed, using molecular docking to explore a library of approved drugs available in the DrugBank database in order to identify possible NSP15 inhibitors to treat Covid19 disease. We found from the docking analysis that the antiviral drugs: Paritaprevir and Elbasvir, currently both approved for hepatitis C treatment which showed some of the lowest free binding energy values were considered as repositioning drugs to combat SARS-CoV-2. Furthermore, molecular dynamics simulations of the Apo and Holo-Nsp15 systems were performed in order to get insights about the stability of these protein-ligand complexes.
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Antivirais
/
Sulfonamidas
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Benzofuranos
/
Prolina
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Proteínas não Estruturais Virais
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Ciclopropanos
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Lactamas Macrocíclicas
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Endorribonucleases
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SARS-CoV-2
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Tratamento Farmacológico da COVID-19
Limite:
Humans
Idioma:
En
Revista:
J Comput Chem
Assunto da revista:
QUIMICA
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
México
País de publicação:
Estados Unidos