2025
Filling the Gaps in PFAS Detection: Integrating GC-MS Non-Targeted Analysis for Comprehensive Environmental Monitoring and Exposure Assessment
Newton S, Bowden J, Charest N, Jackson S, Koelmel J, Liberatore H, Lin A, Lowe C, Nieto S, Pollitt K, Robuck A, Rostkowski P, Townsend T, Wallace M, Williams A. Filling the Gaps in PFAS Detection: Integrating GC-MS Non-Targeted Analysis for Comprehensive Environmental Monitoring and Exposure Assessment. Environmental Science & Technology Letters 2025, 12: 104-112. DOI: 10.1021/acs.estlett.4c00930.Peer-Reviewed Original ResearchNon-target analysisLC-ESI-MSLC-MSNovel PFASsChromatography-mass spectrometryNTA studiesGC-MSTransformation productsPFAS structuresPFAS chemistryLiquid chromatography-mass spectrometryPolyfluoroalkyl substancesGC-MS methodPFAS researchGas chromatography-mass spectrometryLC-MS analysisChemical spaceParent compoundAqueous filmSpectrometryPFAS detectionsChemicalSources of PFASsCompoundsChemistryNovel Quinazoline Derivatives Inhibit Splicing of Fungal Group II Introns
Fedorova O, Luo M, Jagdmann G, Van Zandt M, Sisto L, Pyle A. Novel Quinazoline Derivatives Inhibit Splicing of Fungal Group II Introns. ACS Chemical Biology 2025, 20: 378-385. PMID: 39824511, PMCID: PMC11851433, DOI: 10.1021/acschembio.4c00631.Peer-Reviewed Original ResearchGroup II intronsRNA tertiary structureII intronsSelf-splicing group II intronsTertiary structureAntifungal activityDiscovery of small moleculesHigh-throughput screening effortsAntifungal efficacyHigh-affinity ligandsRNAIntronYeastEnhanced inhibitory activitySmall moleculesScreening methodologyCandidaInhibitory activityScreening effortsHuman healthActivityInhibitor classLigandStructureCompoundsSynthesis of Oxabicyclo[3.2.1]octan-3-ol Scaffold via Burgess Reagent Mediated Cyclodehydration of δ‑Diols under Acidic Conditions
Elmansy M, dos Remedios J, Silverman R. Synthesis of Oxabicyclo[3.2.1]octan-3-ol Scaffold via Burgess Reagent Mediated Cyclodehydration of δ‑Diols under Acidic Conditions. Organic Letters 2025, 27: 640-644. PMID: 39761354, PMCID: PMC11901898, DOI: 10.1021/acs.orglett.4c04473.Peer-Reviewed Original Research
2024
α,β‐Dehydrogenation Adjacent to Sulfur‐ and Phosphorus‐ Containing Compounds
Sun Y, Newhouse T. α,β‐Dehydrogenation Adjacent to Sulfur‐ and Phosphorus‐ Containing Compounds. Angewandte Chemie 2024, 136 DOI: 10.1002/ange.202411859.Peer-Reviewed Original ResearchAllyl methyl carbonateDeuterium incorporation studiesOrganozinc intermediatesMethyl carbonateReaction sequencePhosphorus-containing compoundsSide productsPhosphorus groupsReaction optimizationReactionSulfurDiverse array of substratesArray of substratesDiastereoselectivitiesSubstrateDeuteriumFormationIntermediateCompoundsα,β‐Dehydrogenation Adjacent to Sulfur‐ and Phosphorus‐ Containing Compounds
Sun Y, Newhouse T. α,β‐Dehydrogenation Adjacent to Sulfur‐ and Phosphorus‐ Containing Compounds. Angewandte Chemie International Edition 2024, 63: e202411859. PMID: 39264684, DOI: 10.1002/anie.202411859.Peer-Reviewed Original ResearchAllyl methyl carbonateDeuterium incorporation studiesOrganozinc intermediatesMethyl carbonateReaction sequencePhosphorus-containing compoundsSide productsPhosphorus groupsReaction optimizationReactionSulfurDiverse array of substratesArray of substratesDiastereoselectivitiesSubstrateDeuteriumFormationIntermediateCompoundsA Divergent Synthesis of Numerous Pyrroloiminoquinone Alkaloids Identifies Promising Antiprotozoal Agents
Barnes G, Magann N, Perrotta D, Hörmann F, Fernandez S, Vydyam P, Choi J, Prudhomme J, Neal A, Le Roch K, Mamoun C, Vanderwal C. A Divergent Synthesis of Numerous Pyrroloiminoquinone Alkaloids Identifies Promising Antiprotozoal Agents. Journal Of The American Chemical Society 2024, 146: 29883-29894. PMID: 39412402, PMCID: PMC11528414, DOI: 10.1021/jacs.4c11897.Peer-Reviewed Original ResearchNatural productsLarock indole synthesisAlkaloid natural productsAmine nucleophilesDivergent synthesisIndole synthesisPyrrolic nitrogenMethoxy groupLead compoundsDrug discoveryCompoundsStructural analogsPlasmodium falciparum</i>SynthesisPyrroloiminoquinoneHuman cytotoxicityMalaria parasitesNucleophilesPyrroleAntiprotozoal agentsAminesMammalian cellsIntermediateSite-specific template generative approach for retrosynthetic planning
Shee Y, Li H, Zhang P, Nikolic A, Lu W, Kelly H, Manee V, Sreekumar S, Buono F, Song J, Newhouse T, Batista V. Site-specific template generative approach for retrosynthetic planning. Nature Communications 2024, 15: 7818. PMID: 39251606, PMCID: PMC11385523, DOI: 10.1038/s41467-024-52048-4.Peer-Reviewed Original ResearchComplexity of chemical spaceRetrosynthetic planningGenerative machine learning methodsChemical spaceTarget compoundsChemical transformationsChemical synthesisReaction templatesSynthetic pathwaySmall moleculesGenerative machine learningMoleculesReactionMachine learning methodsSynthesisUser selectionSynthonsLearning methodsMachine learningGeneration approachReactantsRetrosynthesisInterconversionCompoundsApproaches to the Oxidative Depolymerization of Lignin
Subbotina E, Stahl S, Anastas P, Samec J. Approaches to the Oxidative Depolymerization of Lignin. 2024, 231-263. DOI: 10.1002/9783527839865.ch9.Peer-Reviewed Original ResearchModel compoundsProduction of vanillinAromatic compoundsModel compounds of ligninLignin model compoundsValorization of ligninCompounds of ligninFraction of woodValorize ligninLignin valorizationDepolymerization of ligninPhoto-catalysisOxidative depolymerization of ligninMechanistic discussionIonic liquidsRemove ligninSulfite liquorIndustrial side streamsEutectic solventsOxidation methodLigninOxidative delignificationOxidative depolymerizationNative ligninCompoundsMtb-Selective 5‑Aminomethyl Oxazolidinone Prodrugs: Robust Potency and Potential Liabilities
Boshoff H, Young K, Ahn Y, Yadav V, Crowley B, Yang L, Su J, Oh S, Arora K, Andrews J, Manikkam M, Sutphin M, Smith A, Weiner D, Piazza M, Fleegle J, Gomez F, Dayao E, Prideaux B, Zimmerman M, Kaya F, Sarathy J, Tan V, Via L, Tschirret-Guth R, Lenaerts A, Robertson G, Dartois V, Olsen D, Barry C. Mtb-Selective 5‑Aminomethyl Oxazolidinone Prodrugs: Robust Potency and Potential Liabilities. ACS Infectious Diseases 2024, 10: 1679-1695. PMID: 38581700, DOI: 10.1021/acsinfecdis.4c00025.Peer-Reviewed Original ResearchConceptsLinezolid-resistant mutantsDrug-resistant patientsAntitubercular activityN-acetyl metaboliteOxazolidinone prodrugMechanism of actionC3HeB/FeJ miceAntimycobacterial activityN-acetyl transferaseSusceptible to inhibitionCross-resistanceOxazolidinoneCompoundsMoleculesMammalian metabolismN-acetyltransferaseProdrugToxicityMoietyProtein synthesisLinezolidC3HeB/FeJCaseumPatientsLiving cellsDevelopment of a Small Molecule Downmodulator for the Transcription Factor Brachyury
Chase D, Bebenek A, Nie P, Jaime‐Figueroa S, Butrin A, Castro D, Hines J, Linhares B, Crews C. Development of a Small Molecule Downmodulator for the Transcription Factor Brachyury. Angewandte Chemie International Edition 2024, 63: e202316496. PMID: 38348945, PMCID: PMC11588018, DOI: 10.1002/anie.202316496.Peer-Reviewed Original ResearchStructure-based drug design approachX-ray crystallographyDrug design approachMass spectrometryFDA-approved kinase inhibitorsX-raySmall moleculesChordoma cellsCrystallographyTumor cell growthCompoundsChordoma cell linesMoleculesChordoma growthOncogenic transcription factorKinase inhibitorsTranscription factorsDevelopment of a Small Molecule Downmodulator for the Transcription Factor Brachyury
Chase D, Bebenek A, Nie P, Jaime‐Figueroa S, Butrin A, Castro D, Hines J, Linhares B, Crews C. Development of a Small Molecule Downmodulator for the Transcription Factor Brachyury. Angewandte Chemie 2024, 136 DOI: 10.1002/ange.202316496.Peer-Reviewed Original Research
2023
Advantages and Disadvantages of Nutraceuticals
Rajalakshmi R, Melians M, Pon F, Cosio D, Buvarahamurthy V, Jayakumar A, Paidas M. Advantages and Disadvantages of Nutraceuticals. Nutritional Neurosciences 2023, 245-286. DOI: 10.1007/978-981-99-0677-2_15.Peer-Reviewed Original ResearchEfficacy of nutraceuticalsHeavy metalsLimitations of nutraceuticalsPoor bioavailabilityDrug bioavailabilityBioavailabilityNutraceutical marketLack of experimental evidencePrevent chronic diseasesContaminationPatient health issuesSide effectsHealth professionalsNutrientsNutraceuticalsSide effect profileMetalChronic diseasesRaw materialsHealth issuesToxicityToxic side effectsCompoundsDrug-drug interactionsBlood-brain barrierConcise total synthesis of (±)-Dibromoagelaspongin
Hale R, McDonald D, Spiegel D. Concise total synthesis of (±)-Dibromoagelaspongin. Tetrahedron 2023, 148: 133668. DOI: 10.1016/j.tet.2023.133668.Peer-Reviewed Original ResearchYIV-818-A: a novel therapeutic agent in prostate cancer management through androgen receptor downregulation, glucocorticoid receptor inhibition, epigenetic regulation, and enhancement of apalutamide, darolutamide, and enzalutamide efficacy
Lam W, Arammash M, Cai W, Guan F, Jiang Z, Liu S, Cheng P, Cheng Y. YIV-818-A: a novel therapeutic agent in prostate cancer management through androgen receptor downregulation, glucocorticoid receptor inhibition, epigenetic regulation, and enhancement of apalutamide, darolutamide, and enzalutamide efficacy. Frontiers In Pharmacology 2023, 14: 1244655. PMID: 37860121, PMCID: PMC10582333, DOI: 10.3389/fphar.2023.1244655.Peer-Reviewed Original ResearchCastration-resistant prostate cancerAR target genesActive compoundsAnti-prostate cancer drugProstate cancerSynergistic effectGlucocorticoid receptorPotential drug candidatesDrug discovery platformRA-VIILuciferase activityKey active compoundsGlucocorticoid receptor inhibitionProstate cancer managementNovel therapeutic agentsRA-VDrug candidatesCompoundsDeprivation therapySafety profileCancer deathExtra-terminal (BET) proteinsGR activityReceptor inhibitionAR inhibitionUltrasensitive discrimination of volatile organic compounds using a microfluidic silicon SERS artificial intelligence chip
Cao H, Shi H, Tang J, Xu Y, Ling Y, Lu X, Yang Y, Zhang X, Wang H. Ultrasensitive discrimination of volatile organic compounds using a microfluidic silicon SERS artificial intelligence chip. IScience 2023, 26: 107821. PMID: 37731613, PMCID: PMC10507157, DOI: 10.1016/j.isci.2023.107821.Peer-Reviewed Original ResearchSurface-enhanced Raman scatteringDiscrimination of volatile organic compoundsPpt levelTrace volatile organic compoundsZeolitic imidazolate framework-8Volatile organic compoundsOrganic compoundsSurface-enhanced Raman scattering measurementsTrace aldehydesGaseous analytesGaseous aldehydesCompound classesVOC classesRaman scatteringAldehydesSERS chipPreconcentrationGaseous sensorOrganic compound classesCompoundsSilicon wafersSpectral datasetsAdequacy of stationary measurements as proxies for residential personal exposure to gaseous and particle air pollutants
González Serrano V, Lin E, Godri Pollitt K, Licina D. Adequacy of stationary measurements as proxies for residential personal exposure to gaseous and particle air pollutants. Environmental Research 2023, 231: 116197. PMID: 37224948, DOI: 10.1016/j.envres.2023.116197.Peer-Reviewed Original ResearchConceptsVolatile organic compoundsOrganic compoundsTotal volatile organic compoundsPassive samplersSingle COCompoundsCOPollutantsCarbon dioxideStationary samplesEnvironmental monitorsReal-time sensorsSVOCsParticlesHigh concentrationsPersonal exposure monitorsAirborne pollutantsInhalation exposure assessmentAir quality monitoringDioxideAir pollutantsParticle number concentrationConcentrationSamplerParticle pollutantsIdentification of Efflux Substrates Using a Riboswitch-Based Reporter in Pseudomonas aeruginosa
Urdaneta-Páez V, Hamchand R, Anthony K, Crawford J, Sutherland A, Kazmierczak B. Identification of Efflux Substrates Using a Riboswitch-Based Reporter in Pseudomonas aeruginosa. MSphere 2023, 8: e00069-23. PMID: 36946743, PMCID: PMC10117056, DOI: 10.1128/msphere.00069-23.Peer-Reviewed Original ResearchConceptsLiquid chromatography-mass spectrometryCompound uptakeHigh-resolution liquid chromatography-mass spectrometryChromatography-mass spectrometryNovel antibioticsHigh-throughput screeningRational designMore rational designChemical librariesDiverse compoundsInitial hitsSelect compoundsPermeable compoundsDrug candidatesCompoundsStructural propertiesBacterial cellsPowerful methodAntifolate drugsSubstrateSpectrometrySynthesisPseudomonas aeruginosaClasses of antibioticsMembranePretargeted imaging beyond the blood–brain barrier
Shalgunov V, van den Broek S, Andersen I, Vázquez R, Raval N, Palner M, Mori Y, Schäfer G, Herrmann B, Mikula H, Beschorner N, Nedergaard M, Syvänen S, Barz M, Knudsen G, Battisti U, Herth M. Pretargeted imaging beyond the blood–brain barrier. RSC Medicinal Chemistry 2023, 14: 444-453. PMID: 36970152, PMCID: PMC10034008, DOI: 10.1039/d2md00360k.Peer-Reviewed Original ResearchRational drug design approachDrug design approachBioorthogonal chemistryTetrazine ligationAttractive reactionPhysicochemical propertiesFluorine-18Blood-brain barrierLead compoundsMolecular imaging technologySoluble oligomersPositron emission tomographyBiomarker proteinsIdeal radionuclideTetrazineChemistryFavorable characteristicsDrug developmentOligomersPropertiesPretargetingNanomedicineCompoundsStructureReactionBiological characterization of mulberry leaves bioconverted with Viscozyme L
Kim Y, Yu S, Kim K, Kim S, Park B, Oh H, Kim D, Park K, Ahn S. Biological characterization of mulberry leaves bioconverted with Viscozyme L. Molecular & Cellular Toxicology 2023, 19: 817-828. DOI: 10.1007/s13273-023-00350-5.Peer-Reviewed Original ResearchNormal phase silica gelNuclear magnetic resonance spectroscopyActive compoundsPotent α-glucosidase inhibitorsMagnetic resonance spectroscopyΑ-glucosidaseSilica gelΑ-glucosidase inhibitorsEthyl acetate extractionResonance spectroscopyColumn chromatographyCompoundsPH 4Biological activityEnhanced activityPharmaceutical productsCytotoxicity activityXanthine oxidase inhibitory activityBioactive compoundsAnti-diabetic effectsXanthine oxidaseAcetate extractionCaffeic acidAnti-oxidant propertiesInhibitory activityHuman Activities Shape Indoor Volatile Chemistry
Aksenov A, Koelmel J, Lin E, Melnik A, Vance M, Farmer D, Pollitt K. Human Activities Shape Indoor Volatile Chemistry. Environmental Science & Technology Letters 2023, 10: 965-975. DOI: 10.1021/acs.estlett.2c00952.Peer-Reviewed Original Research
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