ArticleRSC advances2020
Understanding the role of galectin inhibitors as potential candidates for SARS-CoV-2 spike protein:
Article in RSC advances, 2020. 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.
- Synthesis and anti-SARS-CoV-2 potential of novel coumarin hybrids: a combined wet/dry lab approach targeting MRSC advances · 2025Article
- Investigating the mechanisms of ethanol-induced disruption of COVID-19 lipid bilayers through molecular dynamics simulations.Journal of molecular modeling · 2025Article
- Synthesis and in silico inhibitory action studies of azo-anchored imidazo[4,5-b]indole scaffolds against the COVID-19 main protease (MScientific reports · 2024Article
- Potency of Xanthone Derivatives fromMolecules (Basel, Switzerland) · 2023Article
- Seasonal effects decouple SARS-CoV-2 haplotypes worldwide.F1000Research · 2023Article
- The Development of Pharmacophore Models for the Search of New Natural Inhibitors of SARS-CoV-2 Spike RBD-ACE2 Binding Interface.Molecules (Basel, Switzerland) · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- The emergence of SARS-CoV-2 variants of concern in Australia by haplotype coalescence reveals a continental link to COVID-19 seasonality.Methods in microbiology · 2022Article
- Computational methods directed towards drug repurposing for COVID-19: advantages and limitations.RSC advances · 2021Review
- Glycan-Lectin Interactions in Cancer and Viral Infections and How to Disrupt Them.International journal of molecular sciences · 2021Review
- Computational Study of Potential Galectin-3 Inhibitors in the Treatment of COVID-19.Biomedicines · 2021Article
- Accommodating receptor flexibility and free energy calculation to reduce false positive binders in the discovery of natural products blockers of SARS-COV-2 spike RBD-ACE2 interface.Biochemistry and biophysics reports · 2021Article
- Article
- More Is Always Better Than One: The N-Terminal Domain of the Spike Protein as Another Emerging Target for Hampering the SARS-CoV-2 Attachment to Host Cells.International journal of molecular sciences · 2021Article
- SARS-CoV-2 RNAemia and proteomic trajectories inform prognostication in COVID-19 patients admitted to intensive care.Nature communications · 2021Article
- Dieckol and Its Derivatives as Potential Inhibitors of SARS-CoV-2 Spike Protein (UK Strain: VUI 202012/01): A Computational Study.Marine drugs · 2021Article
- Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2) has been rapidly transmitting and leaving its footprints across the globe. Stringent measures like complete lockdown and extensive testing have been employed by many countries to slow it down in its tracks until a viable treatment is found. Therefore, in the current scenario, prompt solutions need to be uncovered to tackle the virus. In the present study, 330 galectin inhibitors were tested against SARS-CoV-2 spike (S) protein with the aid of molecular docking and molecular dynamics. Finally, the binding free energy and contributing energies were calculated for 2 top scoring ligands by using MM-GBSA method. Many of the galectin inhibitors displayed high binding score against the S protein. They were found to bind to the site of contact of S protein to ACE2. Thus, they show promise of disrupting the ACE2-S protein binding and prevent the virus from invading the host cell. Among the ligands screened, TD-139, a molecule currently in Phase IIb clinical trials, was found to be a potential hit. The present study paves the way for
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Registered trials
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