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Related Experiment Video

Updated: Oct 15, 2025

Screening for Thermotoga maritima Membrane-Bound Pyrophosphatase Inhibitors
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Virtual Screening on Marine Natural Products for Discovering TMPRSS2 Inhibitors.

Mehdi Mahmudpour1,2, Iraj Nabipour1, Mohsen Keshavarz2

  • 1The Persian Gulf Marine Biotechnology Research Center, The Persian Gulf Biomedical Sciences Research Institute, Bushehr University of Medical Sciences, Bushehr, Iran.

Frontiers in Chemistry
|October 29, 2021
PubMed
Summary

Researchers identified marine natural products (MNPs) as potential inhibitors of transmembrane serine protease 2 (TMPRSS2), a key enzyme for SARS-CoV-2 entry. One MNP, Watasenia β-D- Preluciferyl glucopyrasoiuronic acid, showed superior TMPRSS2 inhibition and favorable drug-like properties.

Keywords:
COVID-19SARS-CoV-2molecular dockingmolecular modelingtmprss2

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Area of Science:

  • Biochemistry
  • Drug Discovery
  • Virology

Background:

  • Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) cellular entry relies on angiotensin-converting enzyme 2 (ACE2) and transmembrane serine protease 2 (TMPRSS2) for spike protein priming.
  • Blocking TMPRSS2 activity presents a therapeutic strategy to inhibit SARS-CoV-2 cell entry.

Purpose of the Study:

  • To identify novel inhibitors of TMPRSS2 from a library of marine natural products (MNPs) using virtual screening.
  • To evaluate the potential of identified MNPs as therapeutic agents against SARS-CoV-2 by assessing their inhibitory activity and pharmacokinetic properties.

Main Methods:

  • Homology modeling was used to generate a 3D structure of TMPRSS2.
  • Virtual screening of MNPs against the TMPRSS2 model was performed.
  • Molecular docking, MM-GBSA, and ADME evaluations were conducted to assess inhibitory potential and drug-like properties.

Main Results:

  • Seven MNPs demonstrated superior TMPRSS2 inhibition compared to standard inhibitors (camostat and nafamostat mesylate).
  • Watasenia β-D- Preluciferyl glucopyrasoiuronic acid (MNP 10) emerged as the most potent TMPRSS2 inhibitor.
  • MNP 10 exhibited favorable pharmacokinetic properties, indicating its potential as a drug candidate.

Conclusions:

  • Marine natural products offer a promising source for novel TMPRSS2 inhibitors.
  • Watasenia β-D- Preluciferyl glucopyrasoiuronic acid is a potential novel therapeutic agent for combating SARS-CoV-2 infection due to its potent TMPRSS2 inhibitory activity and favorable drug-like profile.