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. PMID: 40206203, PMCID: PMC11977685, 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 PFASsCompoundsChemistrySulfilimines from a Medicinal Chemist’s Perspective: Physicochemical and in Vitro Parameters Relevant for Drug Discovery
Greenwood N, Boyer Z, Ellman J, Gnamm C. Sulfilimines from a Medicinal Chemist’s Perspective: Physicochemical and in Vitro Parameters Relevant for Drug Discovery. Journal Of Medicinal Chemistry 2025, 68: 4079-4100. PMID: 39787298, DOI: 10.1021/acs.jmedchem.4c02714.Peer-Reviewed Original ResearchConceptsFunctional groupsMedicinal chemist's perspectiveTraditional functional groupsChemistry toolboxMedicinal chemistryMedicinal chemistry toolboxDrug scaffoldsSulfilimineMetabolic stabilityChemist's perspectiveHNE inhibitorsDrug discoveryAnalog of imatinibPhysiologically relevant conditionsRelevant conditionsPharmacophoreChemistryPropertiesS(IVSolubilityIn vitro propertiesScaffolds
2024
Structure-based discovery of CFTR potentiators and inhibitors
Liu F, Kaplan A, Levring J, Einsiedel J, Tiedt S, Distler K, Omattage N, Kondratov I, Moroz Y, Pietz H, Irwin J, Gmeiner P, Shoichet B, Chen J. Structure-based discovery of CFTR potentiators and inhibitors. Cell 2024, 187: 3712-3725.e34. PMID: 38810646, PMCID: PMC11262615, DOI: 10.1016/j.cell.2024.04.046.Peer-Reviewed Original ResearchConceptsLarge-scale dockingIon channel drug discoveryStructure-based discoveryStructure-based optimizationMedicinal chemistryTested ligandsMolecular dockingSmall moleculesDrug discoveryCystic fibrosis transmembrane conductance regulatorMoleculesAllosteric siteIonsDockingLigandSecretory diarrheaCystic fibrosisCystic fibrosis transmembrane conductance regulator modulatorsChemistryTransmembrane conductance regulatorSuboptimal pharmacokineticsCFTR potentiatorsEnantioselective Sulfonimidamide Acylation via a Cinchona Alkaloid-Catalyzed Desymmetrization: Scope, Data Science, and Mechanistic Investigation
Haas B, Lim N, Jermaks J, Gaster E, Guo M, Malig T, Werth J, Zhang H, Toste F, Gosselin F, Miller S, Sigman M. Enantioselective Sulfonimidamide Acylation via a Cinchona Alkaloid-Catalyzed Desymmetrization: Scope, Data Science, and Mechanistic Investigation. Journal Of The American Chemical Society 2024, 146: 8536-8546. PMID: 38480482, PMCID: PMC10990064, DOI: 10.1021/jacs.4c00374.Peer-Reviewed Original ResearchConceptsDensity functional theoryStructure-activity relationshipBis-acylationExcellent yieldsAsymmetric acylationTetrahedral intermediateSynthetic chemistryFunctional theoryMechanistic investigationsReaction kineticsMechanistic studiesSulfonimidamidesDesymmetrizationEnantioselectivityStructural studiesCatalystAcylPharmacophoreCinchonaIntermediateReactionChemistryKineticsYieldAn oxidative photocyclization approach to the synthesis of Securiflustra securifrons alkaloids
Alexander B, Bartfield N, Gupta V, Mercado B, Del Campo M, Herzon S. An oxidative photocyclization approach to the synthesis of Securiflustra securifrons alkaloids. Science 2024, 383: 849-854. PMID: 38386756, DOI: 10.1126/science.adl6163.Peer-Reviewed Original ResearchConceptsFunctional group manipulationsMicrocrystal electron diffractionOxidative photocyclizationAdvanced intermediateGroup manipulationsHeterocyclic residuesOxide ringSynthetic accessibilityElectron diffractionTarget identification studiesReactive alkenesModular assemblyCytotoxic alkaloidFlexible routeAlkenesIdentification studiesAlkaloidsPhotocycleDiffractionStructural complexityStructureRingIntermediateChemistrySynthesis
2023
Data Science-Enabled Palladium-Catalyzed Enantioselective Aryl-Carbonylation of Sulfonimidamides
van Dijk L, Haas B, Lim N, Clagg K, Dotson J, Treacy S, Piechowicz K, Roytman V, Zhang H, Toste F, Miller S, Gosselin F, Sigman M. Data Science-Enabled Palladium-Catalyzed Enantioselective Aryl-Carbonylation of Sulfonimidamides. Journal Of The American Chemical Society 2023, 145: 20959-20967. PMID: 37656964, DOI: 10.1021/jacs.3c06674.Peer-Reviewed Original ResearchCross-coupling methodsHeteroaryl iodidesLigand descriptorsExcellent yieldsCoupling partnersChemical spaceMedicinal chemistrySulfonimidamidesAgrochemical discoveryVirtual libraryReaction optimizationOptimal conditionsEfficient strategyHeteroarylScience techniquesEnantioselectivityArylCatalystIodideReactionChemistryData science techniquesYieldDescriptorsDiverse setPretargeted 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 developmentOligomersPropertiesPretargetingNanomedicineCompoundsStructureReactionElectrochemical Ammonia Oxidation with Molecular Catalysts
Liu H, Lant H, Cody C, Jelušić J, Crabtree R, Brudvig G. Electrochemical Ammonia Oxidation with Molecular Catalysts. ACS Catalysis 2023, 13: 4675-4682. DOI: 10.1021/acscatal.3c00032.Peer-Reviewed Original ResearchHuman 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 ResearchGreen chemistry as just chemistry
Lane M, Rudel H, Wilson J, Erythropel H, Backhaus A, Gilcher E, Ishii M, Jean C, Lin F, Muellers T, Wang T, Torres G, Taylor D, Anastas P, Zimmerman J. Green chemistry as just chemistry. Nature Sustainability 2023, 6: 502-512. DOI: 10.1038/s41893-022-01050-z.Peer-Reviewed Original ResearchOptical Pump THz Probe Spectroscopy on Metal-Organic Frameworks
Ostresh S, Nyakuchena J, Streater D, Cody C, Hooper R, Zhang X, Reinhart B, Brudvig G, Huang J, Neu J. Optical Pump THz Probe Spectroscopy on Metal-Organic Frameworks. 2023, 00: 1-1. DOI: 10.1109/irmmw-thz57677.2023.10299057.Peer-Reviewed Original Research
2022
Artificial Intelligence Applications in Clinical Chemistry
Bunch D, Durant T, Rudolf J. Artificial Intelligence Applications in Clinical Chemistry. Clinics In Laboratory Medicine 2022, 43: 47-69. PMID: 36764808, DOI: 10.1016/j.cll.2022.09.005.Peer-Reviewed Reviews, Practice Guidelines, Standards, and Consensus StatementsThe neural basis of psychedelic action
Kwan A, Olson D, Preller K, Roth B. The neural basis of psychedelic action. Nature Neuroscience 2022, 25: 1407-1419. PMID: 36280799, PMCID: PMC9641582, DOI: 10.1038/s41593-022-01177-4.Peer-Reviewed Original ResearchConceptsSerotonin 2A receptor agonistThalamocortical functional connectivityDownstream molecular signaling pathwaysDrug discoveryMolecular signaling pathwaysReceptor agonistSerotonin receptorsAssociation cortexPsychedelic actionSustained effectSubcortical regionsBasic neurobiologyFunctional connectivityTranscriptional changesPsychoactive moleculesSignaling pathwaysNeural mechanismsStructural plasticityNeural basisPsychedelic drugsChemistryPsychedelicsEnduring effectMoleculesAgonistsApplying green chemistry to raw material selection and product formulation at The Estée Lauder Companies
Eckelman M, Moroney M, Zimmerman J, Anastas P, Thompson E, Scott P, McKeever-Alfieri M, Cavanaugh P, Daher G. Applying green chemistry to raw material selection and product formulation at The Estée Lauder Companies. Green Chemistry 2022, 24: 2397-2408. DOI: 10.1039/d1gc03081g.Peer-Reviewed Original ResearchPersonal care productsGreen chemistryCare productsGreen chemistry principlesChemistry principlesChemistryProduct formulationSynthetic ingredientsChemistry performanceHuman healthProduct formulatorsGreenerChemical component dataRaw materialsFormulatorsCosmetic ingredientsProductsIngredientsHazard-based approachRaw material selectionMaterial selectionMaterialsKhorana, Har Gobind
Söll D, RajBhandary U. Khorana, Har Gobind. 2022 DOI: 10.1016/b978-0-12-822563-9.00089-5.Peer-Reviewed Original ResearchGene synthesisDNA genesChemical synthesisChemical biologyGenetic codeMembrane proteinsDNA mutagenesisDNA sequencesSynthesis of DNABacterio-opsinG proteinsSuch profound effectsProton pumpMRNA synthesisGenesDNA sequencingBiological researchSynthesisBiologyPCR amplificationDNA chipChemistryNucleic acidsDNA diagnosticsProtein
2021
Chemoselective restoration of para-azido-phenylalanine at multiple sites in proteins
Arranz-Gibert P, Vanderschuren K, Haimovich A, Halder A, Gupta K, Rinehart J, Isaacs FJ. Chemoselective restoration of para-azido-phenylalanine at multiple sites in proteins. Cell Chemical Biology 2021, 29: 1046-1052.e4. PMID: 34965380, PMCID: PMC10173106, DOI: 10.1016/j.chembiol.2021.12.002.Peer-Reviewed Original ResearchConceptsProtein functionalizationChemical moietiesDiverse chemical moietiesDiverse chemical groupsSite-specific incorporationClick reactionOff-target modificationsDiazotransfer reactionAzide moietyAzide reductionNonstandard amino acidsChemical groupsFunctionalizationMaterials scienceMoietyPAZFFunction of proteinsReactionAzideBroad applicationsPhysiological conditionsParaChemistryAmino acidsKey limitationsSynthesis of α‑Branched Amines by Three- and Four-Component C–H Functionalization Employing a Readily Diversifiable Hydrazone Directing Group
Brandes DS, Muma AD, Ellman JA. Synthesis of α‑Branched Amines by Three- and Four-Component C–H Functionalization Employing a Readily Diversifiable Hydrazone Directing Group. Organic Letters 2021, 23: 9597-9601. PMID: 34881902, PMCID: PMC8785212, DOI: 10.1021/acs.orglett.1c03807.Peer-Reviewed Original ResearchMeSH KeywordsAminesConceptsH functionalizationDirecting groupH functionalization reactionsFunctionalization reactionsEfficient synthesisAmine productsTransition metalsCarboxylic acidsFirst exampleDesirable functionalitiesFunctionalizationAminesMultiple desirable functionalitiesSynthesisHeterocyclesChemistryAlkenesHydrazonesNitrilesReactionMetalsAcidProductsCreating cascading non-linear solutions for the UN sustainable development goals through green chemistry
Anastas P, Zimmerman J. Creating cascading non-linear solutions for the UN sustainable development goals through green chemistry. Chem 2021, 7: 2825-2828. DOI: 10.1016/j.chempr.2021.10.025.Peer-Reviewed Original ResearchForging O–O Bonds
Cody C, Brudvig G. Forging O–O Bonds. Joule 2021, 5: 1923-1925. DOI: 10.1016/j.joule.2021.07.013.Peer-Reviewed Original ResearchYale School of Public Health Symposium: An overview of the challenges and opportunities associated with per- and polyfluoroalkyl substances (PFAS)
Hagstrom AL, Anastas P, Boissevain A, Borrel A, Deziel NC, Fenton SE, Fields C, Fortner JD, Franceschi-Hofmann N, Frigon R, Jin L, Kim JH, Kleinstreuer NC, Koelmel J, Lei Y, Liew Z, Ma X, Mathieu L, Nason SL, Organtini K, Oulhote Y, Pociu S, Godri Pollitt KJ, Saiers J, Thompson DC, Toal B, Weiner EJ, Whirledge S, Zhang Y, Vasiliou V. Yale School of Public Health Symposium: An overview of the challenges and opportunities associated with per- and polyfluoroalkyl substances (PFAS). The Science Of The Total Environment 2021, 778: 146192. PMID: 33714836, DOI: 10.1016/j.scitotenv.2021.146192.Peer-Reviewed Original Research
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