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

K. Shoemark, Deborah; K. Colenso, Charlotte; Toelzer, Christine; Gupta, Kapil; B. Sessions, Richard; D. Davidson, Andrew; Berger, Imre; Schaffitzel, Christiane; Spencer, James; J. Mulholland, Adrian

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**

Published in Angewandte Chemie International Edition • Jan 19, 2021

Authors:

Deborah K. Shoemark

Charlotte K. Colenso

Christine Toelzer

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

Docking (animal)

Chemistry

Binding site

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