ArticleJournal of molecular liquids2023
Rational approaches to discover SARS-CoV-2/ACE2 interaction inhibitors: Pharmacophore-based virtual screening, molecular docking, molecular dynamics and binding free energy studies.
Article in Journal of molecular liquids, 2023. 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, 14 citations in OpenAlex.
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- Evaluation of molecular interactions of vaping juice components with ACE2 receptor.Scientific reports · 2026Article
- Discovery of a novel broad-spectrum inhibitor against influenza virus A.Virology journal · 2025Article
- Catalytic reduction/degradation of methyl orange by metal nanoparticle containing systems: a critical review.RSC advances · 2025Review
- Hemoperfusion Combined With Continuous Renal Replacement Therapy in the Management of ARDS COVID-19 Patients: A Quasi-Experimental Study.Health science reports · 2025Article
- Catalytic reduction of aldehydic and nitro groups of nitro-benzaldehyde derivatives by silver nanoparticle-containing smart alginate-poly(RSC advances · 2025Article
- UV-Vis spectroscopy in the characterization and applications of smart microgels and metal nanoparticle-decorated smart microgels: a critical review.RSC advances · 2024Review
- A semiconducting supramolecular Co(II)-metallogel based resistive random access memory (RRAM) design with good endurance capabilities.Scientific reports · 2024Article
- Crosslinked polymeric networks of TiORSC advances · 2024Review
- A novel multitargeted self-assembling peptide-siRNA complex for simultaneous inhibition of SARS-CoV-2-host cell interaction and replication.Molecular therapy. Nucleic acids · 2024Article
- Classification, synthesis, characterization, and applications of metal nanoparticle-containing hybrid microgels: a comprehensive review.RSC advances · 2024Review
- A review on Ag nanoparticles fabricated in microgels.RSC advances · 2024Review
- The Three-Dimensional Reference Interaction Site Model Approach as a Promising Tool for Studying Hydrated Viruses and Their Complexes with Ligands.International journal of molecular sciences · 2024Review
- Article
Corrections and comments
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Authors and funding
5 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The lack of effective treatment remains a bottleneck in combating the current coronavirus family pandemic, particularly coronavirus 2019 (COVID-19), which is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The infection of host cells by SARS-CoV-2 is mediated by the binding of its receptor-binding domain (RBD) on the spike (S) glycoprotein to the host angiotensin-converting enzyme (ACE2) receptor. As all developed and available vaccines against COVID-19 do not provide long-term immunity, the creation of an effective drug for the treatment of COVID-19 is necessary and cannot be ignored. Therefore, the aim of this study is to present a computational screening method to identify potential inhibitor candidates with a high probability of blocking the binding of RBD to the ACE2 receptor. Pharmacophore mapping, molecular docking, molecular dynamics (MD) simulations, and binding free-energy analyses were performed to identify potential inhibitor candidates against ACE2/SARS-CoV-2. In conclusion, we propose the compound PubChem-84280085 as a potential inhibitor of protein-protein interactions to disrupt the binding of the SARS-CoV-2-RBD to the ACE2 receptor.
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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 Socratic graph.