What type of study is this?

This is a In Vitro Study study.

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-Morales JFJavier Farías-Abarca MOManuel I. Osorio

Discussion

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Overview

This analysis employs a virtual screening approach to identify triazole-based urease inhibitors in Helicobacter pylori, suggesting a novel pathway for combatting antibiotic resistance.

Key Points

Triazole-based urease inhibitors were identified using pharmacophore modeling and machine learning.
The approach uncovered strong binding candidates, with stability confirmed by molecular dynamics simulations.
Ensemble docking followed by quantum-polarized ligand docking pinpointed novel ligands with significant binding energy.
Findings highlight the potential for combating antibiotic resistance by targeting urease in Helicobacter pylori.

Cite This Study

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

synapsesocial.com/papers/6930dc81ea1aef094cca2540 https://doi.org/10.3390/ijms262311576

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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

View Full Paper

Ask AI

Bookmark

Authors

CFCamila A. Flores-Morales JFJavier Farías-Abarca MOManuel I. Osorio

Discussion

Member takes

Overview

This analysis employs a virtual screening approach to identify triazole-based urease inhibitors in Helicobacter pylori, suggesting a novel pathway for combatting antibiotic resistance.

Key Points

Triazole-based urease inhibitors were identified using pharmacophore modeling and machine learning.
The approach uncovered strong binding candidates, with stability confirmed by molecular dynamics simulations.
Ensemble docking followed by quantum-polarized ligand docking pinpointed novel ligands with significant binding energy.
Findings highlight the potential for combating antibiotic resistance by targeting urease in Helicobacter pylori.

Cite This Study

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

synapsesocial.com/papers/6930dc81ea1aef094cca2540 https://doi.org/10.3390/ijms262311576

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