Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: Screening for novel inhibitor scaffolds
Pharmacophore models are created for T. cruzi trans-sialidase. New pharmacophores are used to screen for new lead drug scaffolds. 82 hit compounds found from screening Zinc's Lead database. MD and free energy calculations were performed on all hit compounds. Binding free energy calculations reveal two very promising inhibitors of TcTS.
pharmacophore trans-sialidase docking molecular dynamics mm-gbsa