ArticleMolecules (Basel, Switzerland)2020
Repositioning of Ligands That Target the Spike Glycoprotein as Potential Drugs for SARS-CoV-2 in an In Silico Study.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 28 citations in OpenAlex.
- Integration of Experimental and Computational Methods to Characterize Glycoproteins.Methods in molecular biology (Clifton, N.J.) · 2025Article
- In Vitro Analysis of SARS-CoV-2 Spike Protein and Ivermectin Interaction.International journal of molecular sciences · 2023Article
- The Antiviral Activity of Varenicline against Dengue Virus Replication during the Post-Entry Stage.Biomedicines · 2023Article
- The SARS-CoV-2 Virus and the Cholinergic System: Spike Protein Interaction with Human Nicotinic Acetylcholine Receptors and the Nicotinic Agonist Varenicline.International journal of molecular sciences · 2023Article
- Cholinergic dysfunction in COVID-19: frantic search and hoping for the best.Naunyn-Schmiedeberg's archives of pharmacology · 2023Review
- In Silico Screening of Drugs That Target Different Forms of E Protein for Potential Treatment of COVID-19.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Small molecules in the treatment of COVID-19.Signal transduction and targeted therapy · 2022Review
- CEBIT screening for inhibitors of the interaction between SARS-CoV-2 spike and ACE2.Fundamental research · 2022Article
- Antiparasitic Drugs against SARS-CoV-2: A Comprehensive Literature Survey.Microorganisms · 2022Review
- Theophylline: Old Drug in a New Light, Application in COVID-19 through Computational Studies.International journal of molecular sciences · 2022Review
- Imidazoles and benzimidazoles as putative inhibitors of SARS-CoV-2 B.1.1.7 (Alpha) and P.1 (Gamma) variant spike glycoproteins: A computational approach.Chemicke zvesti · 2022Article
- Discovery of re-purposed drugs that slow SARS-CoV-2 replication in human cells.PLoS pathogens · 2021Article
- Population-Predicted MHC Class II Epitope Presentation of SARS-CoV-2 Structural Proteins Correlates to the Case Fatality Rates of COVID-19 in Different Countries.International journal of molecular sciences · 2021Article
- Therapeutic Options for Coronavirus Disease 2019 (COVID-19): Where Are We Now?Current infectious disease reports · 2021Review
- Drug Repurposing and Polypharmacology to Fight SARS-CoV-2 Through Inhibition of the Main Protease.Frontiers in pharmacology · 2021Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
The worldwide health emergency of the SARS-CoV-2 pandemic and the absence of a specific treatment for this new coronavirus have led to the use of computational strategies (drug repositioning) to search for treatments. The aim of this work is to identify FDA (Food and Drug Administration)-approved drugs with the potential for binding to the spike structural glycoprotein at the hinge site, receptor binding motif (RBM), and fusion peptide (FP) using molecular docking simulations. Drugs that bind to amino acids are crucial for conformational changes, receptor recognition, and fusion of the viral membrane with the cell membrane. The results revealed some drugs that bind to hinge site amino acids (varenicline, or steroids such as betamethasone while other drugs bind to crucial amino acids in the RBM (naldemedine, atovaquone, cefotetan) or FP (azilsartan, maraviroc, and difluprednate); saquinavir binds both the RBM and the FP. Therefore, these drugs could inhibit spike glycoprotein and prevent viral entry as possible anti-COVID-19 drugs. Several drugs are in clinical studies; by focusing on other pharmacological agents (candesartan, atovaquone, losartan, maviroc and ritonavir) in this work we propose an additional target: the spike glycoprotein. These results can impact the proposed use of treatments that inhibit the first steps of the virus replication cycle.
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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.