title: A fast virtual screening approach to identify structurally diverse inhibitors of trypanothione reductase.
abstract: Trypanothione reductase (TryR) is one of the favorite targets for those designing drugs for the treatment of Chagas disease. We present the application of a fast virtual screening approach for designing hit compounds active against TryR. Our protocol combines information derived from structurally known inhibitors and from the TryR receptor structure. Five structurally diverse hit compounds active against TryR and holding promise for the treatment of Chagas disease are reported.
authors.affiliation: Università degli Studi di Siena, Via a Moro 2, I-53100 Siena, Italy.
authors.forename: Giorgio
authors.initials: G
authors.lastname: Maccari
authors.forename: Timo
authors.initials: T
authors.lastname: Jaeger
authors.forename: Francesca
authors.initials: F
authors.lastname: Moraca
authors.forename: Mariangela
authors.initials: M
authors.lastname: Biava
authors.forename: Leopold
authors.initials: L
authors.lastname: Flohé
authors.forename: Maurizio
authors.initials: M
authors.lastname: Botta
mesh_terms: D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D057166:High-Throughput Screening Assays; D008958:Models, Molecular; D015394:Molecular Structure; D009247:NADH, NADPH Oxidoreductases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D013237:Stereoisomerism; D013329:Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; D009247:NADH, NADPH Oxidoreductases; C049608:trypanothione reductase