Title : Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS-CoV-2 Spike Protein*.

Pub. Date : 2021 Mar 22

PMID : 33469977






2 Functional Relationships(s)
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1 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. Linoleic Acid surface glycoprotein Severe acute respiratory syndrome coronavirus 2
2 Simulations suggest that linoleate and dexamethasone stabilize the locked spike conformation, thus reducing the opportunity for ACE2 interaction. Linoleic Acid surface glycoprotein Severe acute respiratory syndrome coronavirus 2