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Drug Repurposing Uncovers New Chemical Scaffolds as Potent Urease Inhibitors: A Comprehensive Computational Study.

Sofía E Ríos-Rozas1,2, Elizabeth Valdés-Muñoz1,3, Vicente Rojas-Santander1

  • 1Laboratorio de Bioinformática y Química Computacional, Departamento de Medicina Traslacional, Facultad de Medicina, Universidad Católica del Maule, Talca 3480094, Chile.

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|May 4, 2026
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This summary is machine-generated.

Researchers identified potential Helicobacter pylori urease inhibitors using a computational drug repurposing strategy. Promising compounds showed stable binding and favorable energetics, suggesting their potential for anti-infective therapies.

Keywords:
consensus dockingdrug-repurposingmetadynamicsureasevirtual screening

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Area of Science:

  • Biochemistry and Molecular Biology
  • Computational Chemistry
  • Drug Discovery

Background:

  • Helicobacter pylori urease is a critical virulence factor.
  • Urease is a validated target for developing anti-infective agents against H. pylori infections.

Purpose of the Study:

  • To identify novel urease inhibitors using a drug repurposing approach.
  • To develop and validate a comprehensive computational workflow for inhibitor discovery.

Main Methods:

  • A curated chemical library was filtered based on permeability and multiparametric scoring.
  • Ensemble and consensus docking, XP rescoring, and molecular dynamics simulations were employed.
  • Binding stability and thermodynamic profiles were assessed using MM-GBSA and metadynamics.

Main Results:

  • Several candidate compounds demonstrated favorable docking scores and stable coordination with the catalytic Ni2+ center.
  • Molecular dynamics simulations confirmed consistent binding behavior.
  • Selected compounds exhibited improved relative binding free energy profiles compared to known inhibitors.

Conclusions:

  • The study presents a robust computational pipeline for identifying urease inhibitors.
  • Repurposed compounds identified are promising candidates for experimental validation in anti-H. pylori therapies.