Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS‐CoV‐2 Spike Protein

We investigate binding of linoleate and other potential ligands to the recently discovered fatty acid binding site in the SARS‐CoV‐2 spike protein, using docking and molecular dynamics simulations. Simulations suggest that linoleate and dexamethasone stabilize the locked spike conformation, thus red...

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Veröffentlicht in:Angew Chem Int Ed Engl
Hauptverfasser: Shoemark, Deborah K., Colenso, Charlotte K., Toelzer, Christine, Gupta, Kapil, Sessions, Richard B., Davidson, Andrew D., Berger, Imre, Schaffitzel, Christiane, Spencer, James, Mulholland, Adrian J.
Format: Artigo
Sprache:Inglês
Veröffentlicht: John Wiley and Sons Inc. 2021
Schlagworte:
Research Articles
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8013358/
https://ncbi.nlm.nih.gov/pubmed/33469977
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/anie.202015639
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