Targeting 3CLpro and SARS-CoV-2 RdRp by Amphimedon sp. Metabolites: A Computational Study.
Molecules
; 26(12)2021 Jun 21.
Article
em En
| MEDLINE
| ID: mdl-34205768
ABSTRACT
Since December 2019, novel coronavirus disease 2019 (COVID-19) pandemic has caused tremendous economic loss and serious health problems worldwide. In this study, we investigated 14 natural compounds isolated from Amphimedon sp. via a molecular docking study, to examine their ability to act as anti-COVID-19 agents. Moreover, the pharmacokinetic properties of the most promising compounds were studied. The docking study showed that virtually screened compounds were effective against the new coronavirus via dual inhibition of SARS-CoV-2 RdRp and the 3CL main protease. In particular, nakinadine B (1), 20-hepacosenoic acid (11) and amphimedoside C (12) were the most promising compounds, as they demonstrated good interactions with the pockets of both enzymes. Based on the analysis of the molecular docking results, compounds 1 and 12 were selected for molecular dynamics simulation studies. Our results showed Amphimedon sp. to be a rich source for anti-COVID-19 metabolites.
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Base de dados:
MEDLINE
Assunto principal:
Poríferos
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Produtos Biológicos
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RNA Polimerase Dependente de RNA
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Proteases 3C de Coronavírus
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SARS-CoV-2
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article