Featured Publications
New Insights into Human 17β-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor
Bertoletti N, Braun F, Lepage M, Möller G, Adamski J, Heine A, Klebe G, Marchais-Oberwinkler S. New Insights into Human 17β-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor. Journal Of Medicinal Chemistry 2016, 59: 6961-6967. PMID: 27362750, DOI: 10.1021/acs.jmedchem.6b00293.Peer-Reviewed Original ResearchConceptsCrystal structureStructure-based inhibitor designFirst crystal structureNonsteroidal inhibitorsPotent nonsteroidal inhibitorSDR enzymesInhibitor designHolo formHuman enzymeNatural variantsSteroidal ligandsTernary complexNew insightsComplexesSimilar structureEnzymeStructureType 14InhibitorsLigandsVariants
2022
Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase
Frey KM, Bertoletti N, Chan AH, Ippolito JA, Bollini M, Spasov KA, Jorgensen WL, Anderson KS. Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase. Frontiers In Molecular Biosciences 2022, 9: 805187. PMID: 35237658, PMCID: PMC8882919, DOI: 10.3389/fmolb.2022.805187.Peer-Reviewed Original ResearchCrystal structureStructure-based drug designKey interactionsNon-nucleoside inhibitorsMolecular dynamics simulationsStructure-activity relationshipsCompound classesAttractive drug targetDrug designActivity relationshipsAdditional complexesDynamics simulationsStructural studiesNon-nucleoside binding sitePocket of RTComplexesNon-nucleoside reverse transcriptase inhibitor nevirapineRT crystal structuresStructureDrug targetsBinding sitesAntiviral dataHIV-1 reverse transcriptaseCompoundsReverse transcriptase inhibitor nevirapine
2020
Structure-Guided Identification of DNMT3B Inhibitors
Newton AS, Faver JC, Micevic G, Muthusamy V, Kudalkar SN, Bertoletti N, Anderson KS, Bosenberg MW, Jorgensen WL. Structure-Guided Identification of DNMT3B Inhibitors. ACS Medicinal Chemistry Letters 2020, 11: 971-976. PMID: 32435413, PMCID: PMC7236258, DOI: 10.1021/acsmedchemlett.0c00011.Peer-Reviewed Original ResearchUltrahigh-performance liquid chromatographyStructure-activity dataGood selectivityExploratory synthesisStructure-Guided IdentificationCrystal structureVirtual screeningAnalytical assaysActive compoundsLiquid chromatographyCompoundsSmall molecule inhibitorsPotent beingHomology modelAdditional inhibitorsAnaloguesFluorogenic assayMolecule inhibitorsSelectivitySynthesisChromatographyDockingStructureHereinIC