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Related Experiment Video

Updated: Sep 18, 2025

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
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Identification of New Human P2X7 Antagonists Using Ligand- and Structure-Based Virtual Screening.

Marika Zuanon1, Andrea Brancale2, Mark T Young1

  • 1School of Biosciences, Cardiff University, Sir Martin Evans Building, Cardiff CF10 3AT, United Kingdom.

Journal of Chemical Information and Modeling
|June 26, 2025
PubMed
Summary

Researchers identified novel P2X7 receptor antagonists using virtual screening. Compound 2g showed promising potency, offering a new avenue for developing treatments for inflammatory diseases and chronic pain.

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Area of Science:

  • Pharmacology
  • Medicinal Chemistry
  • Drug Discovery

Background:

  • P2X7 receptors are implicated in inflammatory and neurodegenerative diseases, chronic pain, and cancer.
  • Existing P2X7 antagonists lack clinical approval due to poor pharmacokinetics, selectivity, and efficacy.

Purpose of the Study:

  • To identify novel P2X7 allosteric antagonists using a virtual screening workflow.
  • To address the limitations of current P2X7 antagonist candidates.

Main Methods:

  • Integrated ligand-based and structure-based virtual screening of ~10 million compounds.
  • Utilized a 3D pharmacophore model and docking into a human P2X7 homology model.
  • Assayed compound activity using YO-PRO 1 dye uptake and Membrane Potential Red assays.

Main Results:

  • Eleven compounds showed drug-like properties and key interactions with P2X7.
  • Six compounds inhibited P2X7 activation, with two (2 and 9) showing activity in a second assay.
  • Compound 2g demonstrated potent P2X7 inhibition (IC50 = 1.31 μM) and its binding mode was elucidated.

Conclusions:

  • The identified compounds, particularly 2g, represent promising starting points for developing optimized P2X7 antagonists.
  • This virtual screening approach successfully identified novel allosteric P2X7 antagonists.
  • Further optimization could lead to clinically viable P2X7-targeting therapeutics.