Development of a novel virtual screening cascade protocol to identify potential trypanothione reductase inhibitors.

ABSTRACT: The implementation of a novel sequential computational approach that can be used effectively for virtual screening and identification of prospective ligands that bind to trypanothione reductase (TryR) is reported. The multistep strategy combines a ligand-based virtual screening for building an enriched library of small molecules with a docking protocol (AutoDock, X-Score) for screening against the TryR target. Compounds were ranked by an exhaustive conformational consensus scoring approach that employs a rank-by-rank strategy by combining both scoring functions. Analysis of the predicted ligand-protein interactions highlights the role of bulky quaternary amine moieties for binding affinity. The scaffold hopping (SHOP) process derived from this computational approach allowed the identificat

SUBMITTER: Perez-Pineiro R 

PROVIDER: S-EPMC2659691 | biostudies-literature | 2009 Mar

REPOSITORIES: biostudies-literature