Unveiling Novel Urease Inhibitors for : A Multi-Methodological Approach from Virtual Screening and ADME to Molecular Dynamics Simulations.

() infections pose a global health challenge demanding innovative therapeutic strategies by which to eradicate them. Urease, a key 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 urease (U).