Highly accurate protein structure prediction-based virtual docking pipeline accelerating the identification of anti-schistosomal compounds.

ABSTRACT: Schistosomiasis is a major neglected tropical disease that lacks an effective vaccine and faces increasing challenges from praziquantel resistance, underscoring the urgent need for novel therapeutics. Target-based drug discovery (TBDD) is a powerful strategy for drug development. In this study, we utilized AlphaFold to predict the structures of target proteins from Schistosoma mansoni and S. japonicum, followed by virtual molecular screening to identify potential inhibitors. Among 202 potential therapeutic targets, we identified 37 proteins with high-accuracy structural predictions suitable for molecular docking with 14,600 compounds. This screening yielded 268 candidate compounds, which were further evaluated ex vivo for activity against both adult and juvenile S. mansoni and S. japonicum

SUBMITTER: Cheng W 

PROVIDER: S-EPMC12533970 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature