ArticleAIMS microbiology2020
Molecular docking between human TMPRSS2 and SARS-CoV-2 spike protein: conformation and intermolecular interactions.
Article in AIMS microbiology, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 46 papers.
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Who cites it
46 citing papers in PubMed, 83 citations in OpenAlex.
- Boswellic Acid Derived Molecules as SARS-Cov-2 Spike Protein Inhibitors: A Comprehensive Virtual Screening, Triplicate Molecular Dynamic Simulation and Biochemical Validation.Current medicinal chemistry · 2026Article
- TMPRSS2: A Key Host Factor in SARS-CoV-2 Infection and Potential Therapeutic Target.Medeniyet medical journal · 2025Article
- Battling COVID-19 leveraging nanobiotechnology: Gold and silver nanoparticle-B-escin conjugates as SARS-CoV-2 inhibitors.Open life sciences · 2025Article
- Broad-spectrum coronavirus inhibitors discovered by modeling viral fusion dynamics.Frontiers in molecular biosciences · 2025Article
- The Evaluation of Drugs as Potential Modulators of the Trafficking and Maturation of ACE2, the SARS-CoV-2 Receptor.Biomolecules · 2024Article
- Structural, dynamic behaviour, in-vitro and computational investigations of Schiff's bases of 1,3-diphenyl urea derivatives against SARS-CoV-2 spike protein.Scientific reports · 2024Article
- After the Hurricane: Anti-COVID-19 Drugs Development, Molecular Mechanisms of Action and Future Perspectives.International journal of molecular sciences · 2024Review
- Unraveling Amentoflavone's Therapeutic Potential in Alzheimer's Disease: A Preclinical Assessment.Combinatorial chemistry & high throughput screening · 2024Review
- Identification of potential Indonesian marine invertebrate bioactive compounds as TMPRSS2 and SARS-CoV-2 Omicron spike protein inhibitors through computational screening.Arabian journal of chemistry · 2023Article
- Combining virtual screening with cis-/trans-cleavage enzymatic assays effectively reveals broad-spectrum inhibitors that target the main proteases of SARS-CoV-2 and MERS-CoV.Antiviral research · 2023Article
- A Tale of Two Proteases: MPharmaceuticals (Basel, Switzerland) · 2023Review
- Article
- Molecular recognition of SARS-CoV-2 spike protein with three essential partners: exploring possible immune escape mechanisms of viral mutants.Journal of molecular modeling · 2023Article
- Review
- COVID-19 and diarrhea: putative mechanisms and management.International journal of infectious diseases : IJID : official publication of the International Society for Infectious Diseases · 2023Review
- Structural understanding of SARS-CoV-2 virus entry to host cells.Frontiers in molecular biosciences · 2023Review
- Interaction of copper potential metallodrugs with TMPRSS2: A comparative study of docking tools and its implications on COVID-19.Frontiers in chemistry · 2023Article
- (+)-Usnic acid and its salts, inhibitors of SARS-CoV-2, identified by using in silico methods and in vitro assay.Scientific reports · 2022Article
- Study of protease-mediated processes initiating viral infection and cell-cell viral spreading of SARS-CoV-2.Journal of molecular modeling · 2022Article
- Multifaceted roles of plant derived small molecule inhibitors on replication cycle of SARS-CoV-2.Microbial pathogenesis · 2022Review
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Entry of SARS-CoV-2, etiological agent of COVID-19, in the host cell is driven by the interaction of its spike protein with human ACE2 receptor and a serine protease, TMPRSS2. Although complex between SARS-CoV-2 spike protein and ACE2 has been structurally resolved, the molecular details of the SARS-CoV-2 and TMPRSS2 complex are still elusive. TMPRSS2 is responsible for priming of the viral spike protein that entails cleavage of the spike protein at two potential sites, Arg685/Ser686 and Arg815/Ser816. The present study aims to investigate the conformational attributes of the molecular complex between TMPRSS2 and SARS-CoV-2 spike protein, in order to discern the finer details of the priming of viral spike protein. Briefly, full length structural model of TMPRSS2 was developed and docked against the resolved structure of SARS-CoV-2 spike protein with directional restraints of both cleavage sites. The docking simulations showed that TMPRSS2 interacts with the two different loops of SARS-CoV-2 spike protein, each containing different cleavage sites. Key functional residues of TMPRSS2 (His296, Ser441 and Ser460) were found to interact with immediate flanking residues of cleavage sites of SARS-CoV-2 spike protein. Compared to the N-terminal cleavage site (Arg685/Ser686), TMPRSS2 region that interact with C-terminal cleavage site (Arg815/Ser816) of the SARS-CoV-2 spike protein was predicted as relatively more druggable. In summary, the present study provides structural characteristics of molecular complex between human TMPRSS2 and SARS-CoV-2 spike protein and points to the candidate drug targets that could further be exploited to direct structure base drug designing.
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