pone.0240653.pdf 1,35MB
1000 Titel
  • Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies
1000 Autor/in
  1. Cherrak, Sabri Ahmed |
  2. Merzouk, Hafida |
  3. Mokhtari-Soulimane, Nassima |
1000 Erscheinungsjahr 2020
1000 Publikationstyp
  1. Artikel |
1000 Online veröffentlicht
  • 2020-10-15
1000 Erschienen in
1000 Quellenangabe
  • 15(10):e0240653
1000 Copyrightjahr
  • 2020
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1000 Verlagsversion
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1000 Abstract/Summary
  • A novel coronavirus responsible of acute respiratory infection closely related to SARS-CoV has recently emerged. So far there is no consensus for drug treatment to stop the spread of the virus. Discovery of a drug that would limit the virus expansion is one of the biggest challenges faced by the humanity in the last decades. In this perspective, to test existing drugs as inhibitors of SARS-CoV-2 main protease is a good approach. Among natural phenolic compounds found in plants, fruit, and vegetables; flavonoids are the most abundant. Flavonoids, especially in their glycosylated forms, display a number of physiological activities, which makes them interesting to investigate as antiviral molecules. The flavonoids chemical structures were downloaded from PubChem and protease structure 6LU7 was from the Protein Data Bank site. Molecular docking study was performed using AutoDock Vina. Among the tested molecules Quercetin-3-O-rhamnoside showed the highest binding affinity (-9,7 kcal/mol). Docking studies showed that glycosylated flavonoids are good inhibitors for the SARS-CoV-2 protease and could be further investigated by in vitro and in vivo experiments for further validation. MD simulations were further performed to evaluate the dynamic behavior and stability of the protein in complex with the three best hits of docking experiments. Our results indicate that the rutin is a potential drug to inhibit the function of Chymotrypsin-like protease (3CL pro) of Coronavirus.
1000 Sacherschließung
lokal Hydrogen bonding
gnd 1206347392 COVID-19
lokal Protein structure
lokal Biochemical simulations
lokal SARS CoV 2
lokal Glucose
lokal Molecular docking
lokal Proteases
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1000 Erstellt am 2021-06-16T08:57:14.943+0200
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1000 Zuletzt bearbeitet Wed Jul 21 15:52:24 CEST 2021
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