ArticleAngewandte Chemie (International ed. in English)2021
Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS-CoV-2 Spike Protein*.
Article in Angewandte Chemie (International ed. in English), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 61 papers, 1 of them a synthesis that pooled it.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
61 citing papers in PubMed, 1 synthesis or guideline pooled it, 104 citations in OpenAlex.
- COVID-19, corticosteroids and public health: a reappraisal.Public health · 2021Pooled it
- Cryo-EM structure of locked spike glycoprotein from bat SARS-like coronavirus WIV1, molecular dynamics and biophysics across host range.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Energy Measures as Biomarkers of SARS-CoV-2 Variants and Receptors.Bioengineering (Basel, Switzerland) · 2026Article
- In Silico Discovery of a Novel Antiviral Scaffold for SARS-CoV‑2 Targeting the Spike Glycoprotein through the Fatty Acid Binding Pocket.ACS omega · 2025Article
- Article
- A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats.The journal of physical chemistry letters · 2025Review
- A genetically based computational drug repurposing framework for rapid identification of candidate compounds: application to COVID-19.medRxiv : the preprint server for health sciences · 2025Article
- Association between cardiovascular, psychotropic and anti-inflammatory/analgesic drug use and vascular dysfunction in individuals with long COVID. BioICOPER study.Frontiers in cardiovascular medicine · 2025Article
- Beyond the Coagulation Cascade: Vitamin K and Its Multifaceted Impact on Human and Domesticated Animal Health.Current issues in molecular biology · 2024Review
- Retinol and retinol binding protein 4 levels and COVID-19: a Mendelian randomization study.BMC pulmonary medicine · 2024Article
- Mechanistic insights into ligand dissociation from the SARS-CoV-2 spike glycoprotein.PLoS computational biology · 2024Article
- Pseudo-Luciferase Activity of the SARS-CoV-2 Spike Protein forACS central science · 2024Article
- The Bidirectional Association Between Metabolic Syndrome and Long-COVID-19.Diabetes, metabolic syndrome and obesity : targets and therapy · 2024Review
- Adsorption of pulmonary and exogeneous surfactants on SARS-CoV-2 spike protein.Journal of colloid and interface science · 2023Article
- SARS-CoV-2 spike variants differ in their allosteric responses to linoleic acid.Journal of molecular cell biology · 2023Article
- Impact of E484Q and L452R Mutations on Structure and Binding Behavior of SARS-CoV-2 B.1.617.1 Using Deep Learning AlphaFold2, Molecular Docking and Dynamics Simulation.International journal of molecular sciences · 2023Article
- Article
- SARS-CoV-2 Omicron Subvariants Balance Host Cell Membrane, Receptor, and Antibody Docking via an Overlapping Target Site.Viruses · 2023Article
- Cryo-EM reveals binding of linoleic acid to SARS-CoV-2 spike glycoprotein, suggesting an antiviral treatment strategy.Acta crystallographica. Section D, Structural biology · 2023Article
- The SARS-CoV-2 Spike protein induces long-term transcriptional perturbations of mitochondrial metabolic genes, causes cardiac fibrosis, and reduces myocardial contractile in obese mice.bioRxiv : the preprint server for biology · 2023Article
1 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
10 authors at 2 institutions in 1 country.
Funding
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 reducing the opportunity for ACE2 interaction. In contrast, cholesterol may expose the receptor-binding domain by destabilizing the closed structure, preferentially binding to a different site in the hinge region of the open structure. We docked a library of FDA-approved drugs to the fatty acid site using an approach that reproduces the structure of the linoleate complex. Docking identifies steroids (including dexamethasone and vitamin D); retinoids (some known to be active in vitro, and vitamin A); and vitamin K as potential ligands that may stabilize the closed conformation. The SARS-CoV-2 spike fatty acid site may bind a diverse array of ligands, including dietary components, and therefore provides a promising target for therapeutics or prophylaxis.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.