ArticleProceedings of the National Academy of Sciences of the United States of America2021
Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 96 papers, 1 of them a synthesis that pooled it.
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Who cites it
96 citing papers in PubMed, 1 synthesis or guideline pooled it, 186 citations in OpenAlex.
- Time Series Analysis of SARS-CoV-2 Genomes and Correlations among Highly Prevalent Mutations.Microbiology spectrum · 2022Pooled it
- Integrative computational-experimental discovery of α-hederin as a multi-mechanistic, low-toxicity antifungal agent targeting Candida albicans CYP51.Journal of advanced research · 2026Article
- Virtual cell: Current perspectives and future prospects.The Journal of international medical research · 2026Review
- Repurposing flufenamic acid as a putative PmrB-directed adjuvant to restore colistin activity inMicrobiology spectrum · 2026Article
- In Silico evaluation of phytoconstituents from Carica Papaya and its anti-hyperglycemic activities on high sucrose-induced oxidative stress in Drosophila melanogaster.Scientific reports · 2025Article
- PLIP 2025: introducing protein-protein interactions to the protein-ligand interaction profiler.Nucleic acids research · 2025Article
- Hypershape Recognition: A General Framework for Moment-Based Molecular Similarity.Journal of chemical information and modeling · 2025Article
- Evolution of Antiviral Drug Resistance in SARS-CoV-2.Viruses · 2025Review
- Exploring the Therapeutic Potential ofJournal of microbiology and biotechnology · 2025Article
- Article
- DrugPipe: Generative artificial intelligence-assisted virtual screening pipeline for generalizable and efficient drug repurposing.Biology methods & protocols · 2025Article
- Molecular Dynamics Simulation of SARS-CoV-2 E Ion Channel: The Study of Lone Protein and its Conformational Changes in Complex with Potential Cage Inhibitors.Current computer-aided drug design · 2025Article
- FDA-approved drug repurposing screen identifies inhibitors of SARS-CoV-2 pseudovirus entry.Frontiers in pharmacology · 2025Article
- SARS-CoV-2-Specific T-Cell as a Potent Therapeutic Strategy against Immune Evasion of Emerging COVID-19 Variants.International journal of molecular sciences · 2024Article
- In silico screening and evaluation of antiviral peptides as inhibitors against ORF9b protein of SARS-CoV-2.3 Biotech · 2024Review
- MSH-DTI: multi-graph convolution with self-supervised embedding and heterogeneous aggregation for drug-target interaction prediction.BMC bioinformatics · 2024Article
- Article
- COVID-19 drug discovery and treatment options.Nature reviews. Microbiology · 2024Review
- Colloidal Aggregation Confounds Cell-Based Covid-19 Antiviral Screens.Journal of medicinal chemistry · 2024Article
- State-of-the-Art Molecular Biophysics in Russia.International journal of molecular sciences · 2024Article
36 more citing papers are in PubMed but not listed here.
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The COVID-19 pandemic caused by SARS-CoV-2 is an unprecedentedly significant health threat, prompting the need for rapidly developing antiviral drugs for the treatment. Drug repurposing is currently one of the most tangible options for rapidly developing drugs for emerging and reemerging viruses. In general, drug repurposing starts with virtual screening of approved drugs employing various computational methods. However, the actual hit rate of virtual screening is very low, and most of the predicted compounds are false positives. Here, we developed a strategy for virtual screening with much reduced false positives through incorporating predocking filtering based on shape similarity and postdocking filtering based on interaction similarity. We applied this advanced virtual screening approach to repurpose 6,218 approved and clinical trial drugs for COVID-19. All 6,218 compounds were screened against main protease and RNA-dependent RNA polymerase of SARS-CoV-2, resulting in 15 and 23 potential repurposed drugs, respectively. Among them, seven compounds can inhibit SARS-CoV-2 replication in Vero cells. Three of these drugs, emodin, omipalisib, and tipifarnib, show anti-SARS-CoV-2 activities in human lung cells, Calu-3. Notably, the activity of omipalisib is 200-fold higher than that of remdesivir in Calu-3. Furthermore, three drug combinations, omipalisib/remdesivir, tipifarnib/omipalisib, and tipifarnib/remdesivir, show strong synergistic effects in inhibiting SARS-CoV-2. Such drug combination therapy improves antiviral efficacy in SARS-CoV-2 infection and reduces the risk of each drug's toxicity. The drug repurposing strategy reported here will be useful for rapidly developing drugs for treating COVID-19 and other viruses.
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