ArticleMolecules (Basel, Switzerland)2020
Virtual Screening of Natural Products against Type II Transmembrane Serine Protease (TMPRSS2), the Priming Agent of Coronavirus 2 (SARS-CoV-2).
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 100 papers.
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Who cites it
100 citing papers in PubMed.
- Bioactive Compounds ofInternational journal of molecular sciences · 2026Article
- C-Terminal Analogues of Camostat Retain TMPRSS2 Protease Inhibition: New Synthetic Directions for Antiviral Repurposing of Guanidinium-Based Drugs in Respiratory Infections.International journal of molecular sciences · 2025Article
- Inhibitory Effects of Citrus-Derived Flavonoids Hesperidin and Hesperetin on SARS-CoV-2 Spike-Mediated Syncytia Formation Using In Vitro Cell Model.Advanced pharmaceutical bulletin · 2025Article
- Link of TMPRSS2 expression with tumor immunogenicity and response to immune checkpoint inhibitors in cancers.Journal of translational medicine · 2025Article
- Circular RNAs in the pathogenesis of SARS-CoV-2: potential diagnostic biomarkers and therapeutic targets.Functional & integrative genomics · 2025Review
- Oceanic Breakthroughs: Marine-Derived Innovations in Vaccination, Therapy, and Immune Health.Vaccines · 2024Review
- Lessons learnt from broad-spectrum coronavirus antiviral drug discovery.Expert opinion on drug discovery · 2024Review
- Immunoinformatics design of a structural proteins driven multi-epitope candidate vaccine against different SARS-CoV-2 variants based on fynomer.Scientific reports · 2024Article
- Marine-Derived Bioactive Metabolites as a Potential Therapeutic Intervention in Managing Viral Diseases: Insights from the SARS-CoV-2 In Silico and Pre-Clinical Studies.Pharmaceuticals (Basel, Switzerland) · 2024Review
- Role of Natural Products against the Spread of SARS-CoV-2 by Inhibition of ACE-2 Receptor: A Review.Current pharmaceutical design · 2024Review
- The nasopharyngeal microbiome in COVID-19.Emerging microbes & infections · 2023Article
- Application of Luteolin in Neoplasms and Nonneoplastic Diseases.International journal of molecular sciences · 2023Review
- The role of cell death in SARS-CoV-2 infection.Signal transduction and targeted therapy · 2023Review
- An overview on medicinal plants used for combating coronavirus: Current potentials and challenges.Journal of agriculture and food research · 2023Article
- Biopanning of specific peptide for SARS-CoV-2 nucleocapsid protein and enzyme-linked immunosorbent assay-based antigen assay.Analytica chimica acta · 2023Article
- Strategies for the Management of Spike Protein-Related Pathology.Microorganisms · 2023Review
- Identification of probable inhibitors for the DNA polymerase of the Monkeypox virus through the virtual screening approach.International journal of biological macromolecules · 2023Article
- Insights into organoid-based modeling of COVID-19 pathology.Virology journal · 2023Review
- Crosstalk between COVID-19 Infection and Kidney Diseases: A Review on the Metabolomic Approaches.Vaccines · 2023Review
- Nutrients, herbal bioactive derivatives and commensal microbiota as tools to lower the risk of SARS-CoV-2 infection.Frontiers in nutrition · 2023Review
40 more citing papers are in PubMed but not listed here.
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused about 2 million infections and is responsible for more than 100,000 deaths worldwide. To date, there is no specific drug registered to combat the disease it causes, named coronavirus disease 2019 (COVID-19). In the current study, we used an in silico approach to screen natural compounds to find potent inhibitors of the host enzyme transmembrane protease serine 2 (TMPRSS2). This enzyme facilitates viral particle entry into host cells, and its inhibition blocks virus fusion with angiotensin-converting enzyme 2 (ACE2). This, in turn, restricts SARS-CoV-2 pathogenesis. A three-dimensional structure of TMPRSS2 was built using SWISS-MODEL and validated by RAMPAGE. The natural compounds library Natural Product Activity and Species Source (NPASS), containing 30,927 compounds, was screened against the target protein. Two techniques were used in the Molecular Operating Environment (MOE) for this purpose, i.e., a ligand-based pharmacophore approach and a molecular docking-based screening. In total, 2140 compounds with pharmacophoric features were retained using the first approach. Using the second approach, 85 compounds with molecular docking comparable to or greater than that of the standard inhibitor (camostat mesylate) were identified. The top 12 compounds with the most favorable structural features were studied for physicochemical and ADMET (absorption, distribution, metabolism, excretion, toxicity) properties. The low-molecular-weight compound NPC306344 showed significant interaction with the active site residues of TMPRSS2, with a binding energy score of -14.69. Further in vitro and in vivo validation is needed to study and develop an anti-COVID-19 drug based on the structures of the most promising compounds identified in this study.
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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 OpenQuestion graph.