2014
Crystallographic and Receptor Binding Characterization of Plasmodium falciparum Macrophage Migration Inhibitory Factor Complexed to Two Potent Inhibitors
Pantouris G, Rajasekaran D, Garcia AB, Ruiz VG, Leng L, Jorgensen WL, Bucala R, Lolis EJ. Crystallographic and Receptor Binding Characterization of Plasmodium falciparum Macrophage Migration Inhibitory Factor Complexed to Two Potent Inhibitors. Journal Of Medicinal Chemistry 2014, 57: 8652-8656. PMID: 25268646, PMCID: PMC4207548, DOI: 10.1021/jm501168q.Peer-Reviewed Original Research
2008
Novel non-active site inhibitor of Cryptosporidium hominis TS-DHFR identified by a virtual screen
Martucci WE, Udier-Blagovic M, Atreya C, Babatunde O, Vargo MA, Jorgensen WL, Anderson KS. Novel non-active site inhibitor of Cryptosporidium hominis TS-DHFR identified by a virtual screen. Bioorganic & Medicinal Chemistry Letters 2008, 19: 418-423. PMID: 19059777, PMCID: PMC2651159, DOI: 10.1016/j.bmcl.2008.11.054.Peer-Reviewed Original ResearchConceptsThymidylate synthase-dihydrofolate reductaseHuman enzymeNovel allosteric pocketSite inhibitorsSynthase-dihydrofolate reductaseFlavin mononucleotideActive site inhibitorsVirtual screenLinker regionAllosteric pocketInhibitor targetingSpecies specificitySite pocketDrug targetsCryptosporidium hominisNovel inhibitorsEnzymeMicromolar potencySelective inhibitorNoncompetitive inhibitorInhibitorsLead compoundsScreenPocketReductase