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Related Concept Videos

Inhibitors Of Virion Release01:25

Inhibitors Of Virion Release

Viral replication and dissemination rely on efficient mechanisms for host cell entry, genome replication, assembly, and release. Influenza viruses, such as types A and B, are negative-sense single-stranded RNA viruses with a segmented genome, that depend on two critical surface glycoproteins to carry out these processes: hemagglutinin (HA) and neuraminidase (NA). HA initiates infection by binding to sialic acid residues on the surface of host epithelial cells, facilitating receptor-mediated...

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Discovery of Small-Molecule Inhibitors Against Norovirus 3CLpro Using Structure-Based Virtual Screening and FlipGFP

Hao Shen1,2, Shiqi Liu1, Limin Shang2

  • 1School of Basic Medical Sciences, Anhui Medical University, Hefei 230032, China.

Viruses
|June 27, 2025
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Summary

Researchers identified potential antiviral drugs for Norovirus by screening compounds against its 3C-like cysteine protease (3CLpro). Gedatolisib emerged as the most potent inhibitor, offering a promising therapeutic strategy against Norovirus gastroenteritis.

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3C-like protease (3CLpro)FlipGFP assayantiviral drug discoverymolecular docking and dynamicsnorovirusvirtual screening

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Area of Science:

  • Virology
  • Drug Discovery
  • Biochemistry

Background:

  • Norovirus is a leading cause of acute gastroenteritis.
  • The Norovirus 3C-like cysteine protease (3CLpro) is essential for viral replication.
  • Targeting 3CLpro is a key strategy for developing antiviral therapies.

Purpose of the Study:

  • To identify novel small-molecule inhibitors of Norovirus genotype GII.4 3CLpro.
  • To evaluate the efficacy of identified compounds using in vitro and cell-based assays.
  • To elucidate the binding mechanisms of potent inhibitors through computational simulations.

Main Methods:

  • Virtual screening of ~58,800 compounds using AutoDock Vina.
  • Cell-based FlipGFP assay to assess 3CLpro inhibitory activity.
  • Molecular docking and molecular dynamics simulations for mechanism analysis.

Main Results:

  • Identified 20 candidate compounds with high binding affinity.
  • Eight compounds showed significant Norovirus 3CLpro inhibition.
  • Gedatolisib demonstrated the most potent inhibition with an IC50 of 0.06 ± 0.01 μM.

Conclusions:

  • Gedatolisib is a potent inhibitor of Norovirus 3CLpro.
  • The study provides a foundation for developing new antiviral drugs against Norovirus.
  • Findings offer potential therapeutic strategies for Norovirus infections.