ArticleScientific reports2024
Computational screening combined with well-tempered metadynamics simulations identifies potential TMPRSS2 inhibitors.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers, 1 of them a synthesis that pooled it.
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Who cites it
10 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Pooled it
- Unraveling C‑Peptide's Role in MIDY: A Structural Perspective.ACS omega · 2026Article
- Targeting hORAI1-Mediated Calcium Influx in Triple-Negative Breast Cancer: A Computational Drug Discovery Approach.The Journal of membrane biology · 2026Article
- Molecular dynamics simulation and single-cell and spatial transcriptomics validate immune and prognostic biomarkers in colorectal cancer and construct a clinical prognostic model.Translational cancer research · 2025Article
- Utilizing Network Toxicology and Molecular Dynamics Simulations to Efficiently Evaluate the Neurotoxicity and Underlying Mechanisms of the Endocrine-Disrupting Chemical Triclosan.International journal of molecular sciences · 2025Article
- TMPRSS2 as a Key Player in Viral Pathogenesis: Influenza and Coronaviruses.Biomolecules · 2025Review
- Coordinated subdomain movements of MlaC regulate ligand binding and transport.Computational and structural biotechnology journal · 2025Article
- Review
- Impedimetric Sensor for SARS-CoV-2 Spike Protein Detection: Performance Assessment with an ACE2 Peptide-Mimic/Graphite Interface.Biosensors · 2024Article
- Investigating the effect ofIn silico pharmacology · 2024Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Type-II transmembrane serine proteases are effective pharmacological targets for host defence against viral entry and in certain cancer cell progressions. These serine proteases cleave viral spike proteins to expose the fusion peptide for cell entry, which is essential to the life cycle of the virus. TMPRSS2 inhibitors can also fight against respiratory viruses that employ them for cell entry. Our study combining virtual screening, all-atom molecular dynamics, and well-tempered metadynamics simulation identifies vicenin-2, neohesperidin, naringin, and rhoifolin as promising TMPRSS2 antagonists. The binding energies obtained are - 16.3, - 15.4, - 13.6, and - 13.8 kcal/mol for vicenin-2, neohesperidin, naringin, and rhoifolin respectively. The RMSD, RMSF, PCA, DCCM, and binding free energy profiles also correlate with the stable binding of these ligands at the active site of TMPRSS2. The study reveals that these molecules could be promising lead molecules for combating future outbreaks of coronavirus and other respiratory viruses.
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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 OpenQuestion graph.