Journal of Medicinal Chemistry · 2005 · 84 citations · 15 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryLead OptimizationChagas DiseaseCytochrome P450-mediated MetabolismEnzyme InhibitionHit-to-lead OptimizationLigand BindingVirtual ScreeningCytochrome P450 Inhibition PredictionCytochrome P450 Ligand BindingCytochrome P450 ModelingCytochrome P450 Structure-function RelationshipsHomologyInhibitor ClassificationStructure-based Lead DiscoveryTrypanosoma Cruzi Infection
Tipifarnib (R115777), an inhibitor of human protein farnesyltransferase (PFT), is shown to be a highly potent inhibitor of Trypanosoma cruzi growth (ED(50) = 4 nM). Surprisingly, this is due to the inhibition of cytochrome P450 sterol 14-demethylase (CYP51, EC 1.14.13.70). Homology models of the T. cruzi CYP51 were used for the prediction of the binding modes of the substrate lanosterol and of Tipifarnib, providing a basis for the design of derivatives with selectivity for TcCYP51 over human PFT.
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Larissa M. Podust, T.L. Poulos, Michael R. Waterman · Proceedings of the National Academy of Sciences · 2001 · 523 citations · Full text