Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: Screening for novel inhibitor scaffolds.

Highlights: [•] 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. [Copyright &y& Elsevier]