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...

Täydet tiedot

Tallennettuna:
Bibliografiset tiedot
Julkaisussa:Angew Chem Int Ed Engl
Päätekijät: 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.
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: John Wiley and Sons Inc. 2021
Aiheet:
Research Articles
Linkit: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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