ArticleJournal of enzyme inhibition and medicinal chemistry2022
Multi-stage structure-based virtual screening approach towards identification of potential SARS-CoV-2 NSP13 helicase inhibitors.
Article in Journal of enzyme inhibition and medicinal chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed, 30 citations in OpenAlex.
- Evaluation of 6-substituted coumarins as SARS-CoV-2 main protease inhibitors: enzymatic, cellular, and computational insights.RSC advances · 2026Article
- SARS-CoV-2 NSP8-Derived Peptide Effectively Suppresses the Activity of Helicase NSP13.Computational and structural biotechnology journal · 2026Article
- A New Fragment-Based Pharmacophore Virtual Screening Workflow Identifies Potent Inhibitors of SARS-CoV-2 NSP13 Helicase.Journal of computational chemistry · 2025Article
- Repurposing Vancomycin as a Potential Antiviral Agent Against PEDV via nsp13 Helicase Inhibition.Animals : an open access journal from MDPI · 2025Article
- Analogs of NIH Molecular Probe ML283 Are Potent SARS-CoV-2 Helicase Inhibitors.ACS chemical biology · 2025Article
- Article
- Computational discovery of dual potential inhibitors of SARS-CoV-2 spike/ACE2 and MEuropean biophysics journal : EBJ · 2024Article
- A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor.Scientific reports · 2024Article
- Article
- The Potential Roles ofCurrent computer-aided drug design · 2024Article
- Insights into targeting SARS-CoV-2: design, synthesis,RSC medicinal chemistry · 2023Article
- Novel pyrrolopyrimidine derivatives: design, synthesis, molecular docking, molecular simulations and biological evaluations as antioxidant and anti-inflammatory agents.Journal of enzyme inhibition and medicinal chemistry · 2022Article
- In Vivo and In Silico Investigation of the Anti-Obesity Effects ofInternational journal of molecular sciences · 2022Article
- Identification of Novel Cyanopyridones and Pyrido[2,3-Pharmaceuticals (Basel, Switzerland) · 2022Article
- Computational exploration of the dual role of the phytochemical fortunellin: Antiviral activities against SARS-CoV-2 and immunomodulatory abilities against the host.Computers in biology and medicine · 2022Article
- Therapeutic potential of compounds targeting SARS-CoV-2 helicase.Frontiers in chemistry · 2022Article
Corrections and comments
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Authors and funding
8 authors at 5 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
On account of its crucial role in the virus life cycle, SARS-COV-2 NSP13 helicase enzyme was exploited as a promising target to identify a novel potential inhibitor using multi-stage structure-based drug discovery approaches. Firstly, a 3D pharmacophore was generated based on the collected data from a protein-ligand interaction fingerprint (PLIF) study using key interactions between co-crystallised fragments and the NSP13 helicase active site. The ZINC database was screened through the generated 3D-pharmacophore retrieving 13 potential hits. All the retrieved hits exceeded the benchmark score of the co-crystallised fragments at the molecular docking step and the best five-hit compounds were selected for further analysis. Finally, a combination between molecular dynamics simulations and MM-PBSA based binding free energy calculations was conducted on the best hit (compound
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