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  4. Molecular docking and molecular dynamics studies of SARS-CoV-2 inhibitors: Crocin, digitoxigenin, beta eudesmol and favipiravir: comparative study
 
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Molecular docking and molecular dynamics studies of SARS-CoV-2 inhibitors: Crocin, digitoxigenin, beta eudesmol and favipiravir: comparative study
Mora, José R.
Cuesta, Sebastián A.
Belhassan, Assia
Salgado Morán, G.
Lakhlifi, Tahar
Bouachrine, Mohammed
Peña F., Carlos
Dra. Gerli-Candia, Lorena 
Facultad de Ciencias 
Mendoza Huizar, Luis H.
10.33263/BRIAC124.55915600
AMG Transcend Association
2022
In this study, Crocin, Digitoxigenin, Beta-Eudesmol, and Favipiravir were docked in the active site of SARS-CoV-2 main protease (PDB code: 6LU7). The docking study was followed by Molecular Dynamics simulation. The result indicates that Crocin and Digitoxigenin are the structures with the best affinity in the studied enzyme's binding site. Still, Molecular Dynamics simulation showed that Digitoxigenin is the molecule that fits better in the active site of the main protease. Therefore, this molecule could have a more potent antiviral treatment of COVID-19 than the other three studied compounds.
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Beta-Eudesmol
Crocin
Digitoxigenin
Favipiravir
SARS-CoV-2
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