Structure-Based Identification of Non-covalent Prolyl Oligopeptidase 80 Inhibitors Targeting <i>Trypanosoma cruzi</i> Cell Entry.

ABSTRACT: Chagas disease remains a persistent public health challenge due to the limited efficacy and significant toxicity of current pharmacological treatments. This highlights the urgent need for novel drugs with innovative mechanisms of action, specifically targeting cell infection pathways. The prolyl oligopeptidase of Trypanosoma cruzi (POPTc80) has emerged as a promising target for developing inhibitors to block the parasite's infection process. In this study, we developed a robust structure-based virtual screening pipeline to discover potent POPTc80 inhibitors. The customized protocol integrated structural analysis of the 3D structure of POPTc80 and enrichment analysis of molecular docking and shape-based models to optimize the selection of potential inhibitors. After optimization, a l

SUBMITTER: Costa VAF 

PROVIDER: S-EPMC11898053 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature