Drug Repurposing Uncovers New Chemical Scaffolds as Potent Urease Inhibitors: A Comprehensive Computational Study
center, and consistent binding behavior during molecular dynamics simulations. Notably, selected compounds showed improved relative binding free energy profiles compared to reference inhibitors within the applied computational framework. Overall, this study provides a robust computational pipeline for urease inhibitor identification and highlights repurposed compounds as promising candidates for further experimental validation.
Authors
- Héctor R. Contreras (ORCID: https://orcid.org/0000-0003-4012-2662)
- Jonathan M. Palma (ORCID: https://orcid.org/0000-0002-3924-1907)
- Erix W. Hernández‐Rodríguez (ORCID: https://orcid.org/0000-0002-9231-7552)
- Manuel Isaías Osorio (ORCID: https://orcid.org/0000-0002-1297-8351)
- Elizabeth Valdés-Muñoz (ORCID: https://orcid.org/0009-0007-3111-7729)
- Daniel Bustos (ORCID: https://orcid.org/0000-0002-2136-2305)
- Luis Morales‐Quintana (ORCID: https://orcid.org/0000-0002-7194-1989)
- Osvaldo Yáñez (ORCID: https://orcid.org/0000-0001-8993-9353)
- Reynier Suardíaz (ORCID: https://orcid.org/0000-0002-1035-9020)
- Sofía E. Ríos-Rozas
- Vicente Rojas-Santander
- Javier Farías-Abarca (ORCID: https://orcid.org/0009-0006-1828-4656)
Institutions
- Universidad Complutense de Madrid (ES)
- University of Talca (CL)
- Catholic University of the Maule (CL)
- Universidad Autónoma de Chile (CL)
- University of the Americas (CL)
- Universidad Andrés Bello (CL)
- University of Chile (CL)
- Universidad Diego Portales (CL)
Publication Details
- Journal
- International Journal of Molecular Sciences
- Published
- 2026-04-16
- DOI
- https://doi.org/10.3390/ijms27083561
- Primary Topic
- Microbial Applications in Construction Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Agencia Nacional de Investigación y Desarrollo