TY - JOUR
T1 - Molecular docking and molecular dynamics studies of sars-cov-2 inhibitors
T2 - Crocin, digitoxigenin, beta-eudesmol and favipiravir: Comparative study
AU - Mora, José R.
AU - Cuesta, Sebastián A.
AU - Belhassan, Assia
AU - Morán, G. Salgado
AU - Lakhlifi, Tahar
AU - Bouachrine, Mohammed
AU - Carlos, Peña F.
AU - Lorena, Gerli C.
AU - Mendoza-Huizar, Luis H.
N1 - Publisher Copyright:
© 2021 by the authors.
PY - 2022/8/15
Y1 - 2022/8/15
N2 - 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.
AB - 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.
KW - Beta-Eudesmol
KW - Crocin
KW - Digitoxigenin
KW - Favipiravir
KW - SARS-CoV-2
UR - http://www.scopus.com/inward/record.url?scp=85117413451&partnerID=8YFLogxK
U2 - 10.33263/BRIAC124.55915600
DO - 10.33263/BRIAC124.55915600
M3 - Artículo
AN - SCOPUS:85117413451
SN - 2069-5837
VL - 12
SP - 5591
EP - 5600
JO - Biointerface Research in Applied Chemistry
JF - Biointerface Research in Applied Chemistry
IS - 4
ER -