Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay.

• Main Authors: Helton J Wiggers (Author), Josmar R Rocha (Author), William B Fernandes (Author), Renata Sesti-Costa (Author), Zumira A Carneiro (Author), Juliana Cheleski (Author), Albérico B F da Silva (Author), Luiz Juliano (Author), Maria H S Cezari (Author), João S Silva (Author), James H McKerrow (Author), Carlos A Montanari (Author)
• Format: Book
• Published: Public Library of Science (PLoS), 2013-01-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

A multi-step cascade strategy using integrated ligand- and target-based virtual screening methods was developed to select a small number of compounds from the ZINC database to be evaluated for trypanocidal activity. Winnowing the database to 23 selected compounds, 12 non-covalent binding cruzain inh...