2017
Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography
Chan AH, Lee WG, Spasov KA, Cisneros JA, Kudalkar SN, Petrova ZO, Buckingham AB, Anderson KS, Jorgensen WL. Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proceedings Of The National Academy Of Sciences Of The United States Of America 2017, 114: 9725-9730. PMID: 28827354, PMCID: PMC5594698, DOI: 10.1073/pnas.1711463114.Peer-Reviewed Original ResearchConceptsHIV-1 reverse transcriptaseNonnucleoside RT inhibitorsDrug-resistant HIV-1 reverse transcriptaseReverse transcriptaseHIV-1 infectionTreatment of HIVT cell assaysDevelopment of resistanceRT inhibitorsAntiviral activityDrug efavirenzClass drugsInhibitorsViral polymeraseDrugsEnzyme inhibition kineticsResistant mutantsConclusive evidenceTranscriptasePoint mutationsCovalent inhibitorsHIVPatientsNevirapineEfavirenz
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
Picomolar Inhibitors of HIV‑1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers
Lee WG, Frey KM, Gallardo-Macias R, Spasov KA, Bollini M, Anderson KS, Jorgensen WL. Picomolar Inhibitors of HIV‑1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers. ACS Medicinal Chemistry Letters 2014, 5: 1259-1262. PMID: 25408842, PMCID: PMC4233359, DOI: 10.1021/ml5003713.Peer-Reviewed Original ResearchStructure‐Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV‐1 Reverse Transcriptase
Frey KM, Gray WT, Spasov KA, Bollini M, Gallardo‐Macias R, Jorgensen WL, Anderson KS. Structure‐Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV‐1 Reverse Transcriptase. Chemical Biology & Drug Design 2014, 83: 541-549. PMID: 24289305, PMCID: PMC3999282, DOI: 10.1111/cbdd.12266.Peer-Reviewed Original ResearchConceptsHalogen-bonding interactionsCrystal structureHydrogen bondsAdditional hydrogen bond interactionC5 substitutionVan der Waals interactionsHydrogen-bonding interactionsAdditional crystal structuresDer Waals interactionsMore hydrogen bondsEffect of substituentsWaals interactionsClass of inhibitorsBackbone carbonylC5 substituentC5 positionComputational studyComparative structural analysisCatechol diethersStructure-based evaluationDerivativesSubstituentsHIV-1 reverse transcriptasePicomolar potencyBonds
2013
Extension 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
Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
Bollini M, Gallardo-Macias R, Spasov KA, Tirado-Rives J, Anderson KS, Jorgensen WL. Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency. Bioorganic & Medicinal Chemistry Letters 2012, 23: 1110-1113. PMID: 23298809, PMCID: PMC3561933, DOI: 10.1016/j.bmcl.2012.11.115.Peer-Reviewed Original Research
2009
Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures
Nichols SE, Domaoal RA, Thakur VV, Tirado-Rives J, Anderson KS, Jorgensen WL. Discovery of Wild-Type and Y181C Mutant Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors Using Virtual Screening with Multiple Protein Structures. Journal Of Chemical Information And Modeling 2009, 49: 1272-1279. PMID: 19374380, PMCID: PMC2817966, DOI: 10.1021/ci900068k.Peer-Reviewed Original ResearchConceptsNon-nucleoside HIV-1 reverse transcriptase inhibitorReverse transcriptase inhibitorHIV-1 reverse transcriptaseHIV-1 Reverse Transcriptase InhibitorsTranscriptase inhibitorHIV-1RT mutationsNon-nucleoside inhibitorsAntiviral activityHIV agentsWild-type virusResistance profilesWT virusReverse transcriptaseInhibitorsScreeningVirtual screening
2006
Optimization of pyrimidinyl- and triazinyl-amines as non-nucleoside inhibitors of HIV-1 reverse transcriptase
Thakur VV, Kim JT, Hamilton AD, Bailey CM, Domaoal RA, Wang L, Anderson KS, Jorgensen WL. Optimization of pyrimidinyl- and triazinyl-amines as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters 2006, 16: 5664-5667. PMID: 16931015, DOI: 10.1016/j.bmcl.2006.08.037.Peer-Reviewed Original ResearchConceptsHIV-1 reverse transcriptaseNon-nucleoside inhibitorsAnti-viral activityReverse transcriptasePharmacological propertiesInhibitorsTranscriptaseNM rangeNNRTI
2005
Optimization of diarylamines as non-nucleoside inhibitors of HIV-1 reverse transcriptase
Ruiz-Caro J, Basavapathruni A, Kim JT, Bailey CM, Wang L, Anderson KS, Hamilton AD, Jorgensen WL. Optimization of diarylamines as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorganic & Medicinal Chemistry Letters 2005, 16: 668-671. PMID: 16298131, DOI: 10.1016/j.bmcl.2005.10.037.Peer-Reviewed Original ResearchConceptsHIV-1 reverse transcriptaseNon-nucleoside inhibitorsPotential non-nucleoside inhibitorsAnti-viral activityReverse transcriptase