ArticlePloS one2021
Computational drug repurposing strategy predicted peptide-based drugs that can potentially inhibit the interaction of SARS-CoV-2 spike protein with its target (humanACE2).
Article in PloS one, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 29 citations in OpenAlex.
- RepurNet: A network medicine framework for systematic drug repurposing and disease vulnerability discovery.iScience · 2026Article
- Review
- Design and investigation of interactions of novel peptide conjugates of purine and pyrimidine derivatives with EGFR and its mutant T790M/L858R: an in silico and laboratory study.Molecular diversity · 2024Article
- On electrostatic interactions of adenosine triphosphate-insulin-degrading enzyme revealed by quantum mechanics/molecular mechanics and molecular dynamics.Quantitative biology (Beijing, China) · 2024Article
- Benchmark Investigation of SARS-CoV-2 Mutants' Immune Escape with 2B04 Murine Antibody: A Step Towards Unraveling a Larger Picture.Current issues in molecular biology · 2024Article
- A review of SARS-CoV-2 drug repurposing: databases and machine learning models.Frontiers in pharmacology · 2023Review
- The role of Substance P in the defense line of the respiratory tract and neurological manifestations post COVID-19 infection.Frontiers in neurology · 2023Article
- Antiviral potential of diminazene aceturate against SARS-CoV-2 proteases using computational and in vitro approaches.Chemico-biological interactions · 2022Article
- Comprehensive role of SARS-CoV-2 spike glycoprotein in regulating host signaling pathway.Journal of medical virology · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Drug repurposing against SARS-CoV-2 using computational approaches.Drug discovery today · 2022Review
- Structure based Drug Designing Approaches in SARS-CoV-2 Spike Inhibitor Design.Current topics in medicinal chemistry · 2022Review
- Identification of Hypericin as a Candidate Repurposed Therapeutic Agent for COVID-19 and Its Potential Anti-SARS-CoV-2 Activity.Frontiers in microbiology · 2022Article
- DNA aptamers inhibit SARS-CoV-2 spike-protein binding to hACE2 by an RBD- independent or dependent approach.Theranostics · 2022Article
- A Perspective on Nanotechnology and COVID-19 Vaccine Research and Production in South Africa.Viruses · 2021Article
- Tackling Immune Pathogenesis of COVID-19 through Molecular Pharmaceutics.Pharmaceutics · 2021Article
- Repurposing FDA-approved drugs to fight COVID-19 usingInformatics in medicine unlocked · 2021Article
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Drug repurposing for COVID-19 has several potential benefits including shorter development time, reduced costs and regulatory support for faster time to market for treatment that can alleviate the current pandemic. The current study used molecular docking, molecular dynamics and protein-protein interaction simulations to predict drugs from the Drug Bank that can bind to the SARS-CoV-2 spike protein interacting surface on the human angiotensin-converting enzyme 2 (hACE2) receptor. The study predicted a number of peptide-based drugs, including Sar9 Met (O2)11-Substance P and BV2, that might bind sufficiently to the hACE2 receptor to modulate the protein-protein interaction required for infection by the SARS-CoV-2 virus. Such drugs could be validated in vitro or in vivo as potential inhibitors of the interaction of SARS-CoV-2 spike protein with the human angiotensin-converting enzyme 2 (hACE2) in the airway. Exploration of the proposed and current pharmacological indications of the peptide drugs predicted as potential inhibitors of the interaction between the spike protein and hACE2 receptor revealed that some of the predicted peptide drugs have been investigated for the treatment of acute respiratory distress syndrome (ARDS), viral infection, inflammation and angioedema, and to stimulate the immune system, and potentiate antiviral agents against influenza virus. Furthermore, these predicted drug hits may be used as a basis to design new peptide or peptidomimetic drugs with better affinity and specificity for the hACE2 receptor that may prevent interaction between SARS-CoV-2 spike protein and hACE2 that is prerequisite to the infection by the SARS-CoV-2 virus.
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