Discovery of Novel Trypanothione Reductase Inhibitors through Pharmacophore Modeling, virtual Screening and Molecular Dynamics Simulations. New insights for Human African Trypanosomiasis
Elcanah Mauta Evans, Oluwaseun Oluwatosin Taofeek, Theresa Manful Gwira, Collins Misita Morang’a, Thommas Mutemi Musyoka, Steven Ger Nyanjom
The paper identifies two novel inhibitors of Trypanothione Reductase through pharmacophore modeling, virtual screening, and molecular dynamics simulations, showing better efficacy than Melarsoprol.
bioRxiv · Apr 18, 2025 · PreprintBioinformatics