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

DK, Shoemark; CK, Colenso; C, Toelzer; K, Gupta; RB, Sessions; AD, Davidson; I, Berger; C, Schaffitzel; J, Spencer; AJ, Mulholland

doi:10.1002/anie.202015639

Public

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

Shared by NobleBlocks on Feb 22, 2021 • 12:00 AM UTC

Authors:

Shoemark DK

Colenso CK

Toelzer C

Abstract

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...

Subject

Steroids

Vitamins

Molecular modeling

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