2016
Computer-aided discovery of anti-HIV agents
Jorgensen WL. Computer-aided discovery of anti-HIV agents. Bioorganic & Medicinal Chemistry 2016, 24: 4768-4778. PMID: 27485603, PMCID: PMC5114837, DOI: 10.1016/j.bmc.2016.07.039.Peer-Reviewed Original Research
2015
Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase
Lee WG, Frey KM, Gallardo-Macias R, Spasov KA, Chan AH, Anderson KS, Jorgensen WL. Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters 2015, 25: 4824-4827. PMID: 26166629, PMCID: PMC4607639, DOI: 10.1016/j.bmcl.2015.06.074.Peer-Reviewed Original Research
2014
Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase–dihydrofolate reductase
Kumar VP, Cisneros JA, Frey KM, Castellanos-Gonzalez A, Wang Y, Gangjee A, White AC, Jorgensen WL, Anderson KS. Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase–dihydrofolate reductase. Bioorganic & Medicinal Chemistry Letters 2014, 24: 4158-4161. PMID: 25127103, PMCID: PMC4427026, DOI: 10.1016/j.bmcl.2014.07.049.Peer-Reviewed Original ResearchConceptsCompound 1Crystal structureActive siteCryptosporidium hominisSpecific inhibitorHydrogen-bonding interactionsDHFR active siteFolate biosynthesis pathwaySynthase-dihydrofolate reductaseTS active siteLead compound 1Van der WaalsDihydrofolate reductase enzymeBiosynthesis pathwayBond interactionsEssential enzymeHuman enzymeInhibitor methotrexateNovel seriesDer WaalsDrug targetsProtein residuesSubstrate analoguesStructural studiesReductase enzyme
2013
Virtual screening reveals allosteric inhibitors of the Toxoplasma gondii thymidylate synthase–dihydrofolate reductase
Sharma H, Landau MJ, Sullivan TJ, Kumar VP, Dahlgren MK, Jorgensen WL, Anderson KS. Virtual screening reveals allosteric inhibitors of the Toxoplasma gondii thymidylate synthase–dihydrofolate reductase. Bioorganic & Medicinal Chemistry Letters 2013, 24: 1232-1235. PMID: 24440298, PMCID: PMC3946055, DOI: 10.1016/j.bmcl.2013.12.039.Peer-Reviewed Original ResearchConceptsThymidylate synthase-dihydrofolate reductaseSynthase-dihydrofolate reductaseVirtual screeningSmall drug-like moleculesAllosteric inhibitorsDrug-like moleculesSpecies-specific inhibitorsNovel allosteric inhibitorsSuitable drug targetsTS domainParasite Toxoplasma gondiiAllosteric inhibitionDrug targetsTS activityReductaseToxoplasma gondiiInhibitorsCompoundsMoleculesEnzymeScreeningPicomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group
Lee WG, Gallardo-Macias R, Frey KM, Spasov KA, Bollini M, Anderson KS, Jorgensen WL. Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group. Journal Of The American Chemical Society 2013, 135: 16705-16713. PMID: 24151856, PMCID: PMC3877923, DOI: 10.1021/ja408917n.Peer-Reviewed Original ResearchExtension into the entrance channel of HIV-1 reverse transcriptase—Crystallography and enhanced solubility
Bollini M, Frey KM, Cisneros JA, Spasov KA, Das K, Bauman JD, Arnold E, Anderson KS, Jorgensen WL. Extension into the entrance channel of HIV-1 reverse transcriptase—Crystallography and enhanced solubility. Bioorganic & Medicinal Chemistry Letters 2013, 23: 5209-5212. PMID: 23899617, PMCID: PMC3761378, DOI: 10.1016/j.bmcl.2013.06.093.Peer-Reviewed Original ResearchOptimization of diarylazines as anti-HIV agents with dramatically enhanced solubility
Bollini M, Cisneros JA, Spasov KA, Anderson KS, Jorgensen WL. Optimization of diarylazines as anti-HIV agents with dramatically enhanced solubility. Bioorganic & Medicinal Chemistry Letters 2013, 23: 5213-5216. PMID: 23937980, PMCID: PMC3759246, DOI: 10.1016/j.bmcl.2013.06.091.Peer-Reviewed Original Research
2012
Virtual Screening and Optimization Yield Low-Nanomolar Inhibitors of the Tautomerase Activity of Plasmodium falciparum Macrophage Migration Inhibitory Factor
Dahlgren MK, Garcia AB, Hare AA, Tirado-Rives J, Leng L, Bucala R, Jorgensen WL. Virtual Screening and Optimization Yield Low-Nanomolar Inhibitors of the Tautomerase Activity of Plasmodium falciparum Macrophage Migration Inhibitory Factor. Journal Of Medicinal Chemistry 2012, 55: 10148-10159. PMID: 23067344, PMCID: PMC3509768, DOI: 10.1021/jm301269s.Peer-Reviewed Original ResearchConceptsImmune responsePlasmodium falciparum macrophage migration inhibitory factorInhibitory factorMacrophage migration inhibitory factorTautomerase activityMacrophage migratory inhibitory factorMigration inhibitory factorHost immune responseMalaria infectionSmall molecule inhibitorsCytokine activityHuman MIFHuman cytokinesPlasmodium falciparum orthologuePfMIFInhibitorsLow nanomolar inhibitorsScreeningVirtual screeningCytokinesEnzymatic siteActivityInfection
2011
Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents
Bollini M, Domaoal RA, Thakur VV, Gallardo-Macias R, Spasov KA, Anderson KS, Jorgensen WL. Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents. Journal Of Medicinal Chemistry 2011, 54: 8582-8591. PMID: 22081993, PMCID: PMC3258498, DOI: 10.1021/jm201134m.Peer-Reviewed Original Research
2006
FEP-Guided Selection of Bicyclic Heterocycles in Lead Optimization for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase
Kim JT, Hamilton AD, Bailey CM, Domoal R, Wang L, Anderson KS, Jorgensen WL. FEP-Guided Selection of Bicyclic Heterocycles in Lead Optimization for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase. Journal Of The American Chemical Society 2006, 128: 15372-15373. PMID: 17131993, DOI: 10.1021/ja066472g.Peer-Reviewed Original Research
2005
Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase
Jorgensen WL, Ruiz-Caro J, Tirado-Rives J, Basavapathruni A, Anderson KS, Hamilton AD. Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters 2005, 16: 663-667. PMID: 16263277, DOI: 10.1016/j.bmcl.2005.10.038.Peer-Reviewed Original Research