Paulina Valenzuela-Hormazabal, Romina V Sepúlveda, Melissa Alegría-Arcos, Elizabeth Valdés-Muñoz, Víctor Rojas-Pérez, Ileana González-Bonet, Reynier Suardíaz, Christian Galarza, Natalia Morales, Verónica Leddermann, Ricardo I Castro, Bruna Benso, Gabriela Urra, Erix W Hernández-Rodríguez, Daniel Bustos
Helicobacter pylori ( Hp ) infections pose a global health challenge demanding innovative therapeutic strategies by which to eradicate them. Urease, a key Hp virulence factor hydrolyzes urea, facilitating bacterial survival in the acidic gastric environment. In this study, a multi-methodological approach combining pharmacophore- and structure-based virtual screening, molecular dynamics simulations, and MM-GBSA calculations was employed to identify novel inhibitors for Hp urease ( Hp U). A refined dataset of 8,271,505 small molecules from the ZINC15 database underwent pharmacokinetic and physicochemical filtering, resulting in 16% of compounds for pharmacophore-based virtual screening...
February 6, 2024: International Journal of Molecular Sciences