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December 4, 2025International Journal of Molecular SciencesOpen Access

Integrative Computational Approaches for the Discovery of Triazole-Based Urease Inhibitors: A Machine Learning, Virtual Screening, and Meta-Dynamics Framework

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Authors

CFCamila A. Flores-MoralesJFJavier Farías-AbarcaMOManuel I. Osorio

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Overview

Integrative approach discovers novel urease inhibitors in Helicobacter pylori using virtual screening and chemical space mapping, indicating potential for further validation.

Key Points

  • Multistage computational pipeline discovered potent urease inhibitors, targeting Helicobacter pylori.
  • Identified seven ligands with strong binding energies, demonstrating significant potential for further development.
  • Assessment involved machine learning, ensemble docking, and molecular dynamics simulations to ensure candidate validity.
  • Combining computational methods highlights innovative strategies for discovering non-hydroxamic urease inhibitors.

Cite This Study

Flores-Morales et al. (2025) studied this question.

synapsesocial.com/papers/6930dc81ea1aef094cca2540https://doi.org/10.3390/ijms262311576
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  5. 5Synthesis, Structural Characterization, Biological and Computational Evaluation of Oxazolidin‐2‐one‐Based Carbonylsulfamates as Urease Inhibitors2025