2014
Structure‐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
2010
Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF)
Hare AA, Leng L, Gandavadi S, Du X, Cournia Z, Bucala R, Jorgensen WL. Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF). Bioorganic & Medicinal Chemistry Letters 2010, 20: 5811-5814. PMID: 20728358, PMCID: PMC2939296, DOI: 10.1016/j.bmcl.2010.07.129.Peer-Reviewed Original ResearchConceptsMacrophage migration inhibitory factorCytokine macrophage migration inhibitory factorMigration inhibitory factorHuman synovial fibroblastsReceptor CD74Receptor antagonistSynovial fibroblastsInhibitory factorAdditional studiesERK1/2 phosphorylationCell proliferationTautomerase activityAntagonistPotent inhibitorBinding assaysInhibitorsAssaysInflammationCD74Discovery of Novel Fibroblast Growth Factor Receptor 1 Kinase Inhibitors by Structure-Based Virtual Screening
Ravindranathan KP, Mandiyan V, Ekkati AR, Bae JH, Schlessinger J, Jorgensen WL. Discovery of Novel Fibroblast Growth Factor Receptor 1 Kinase Inhibitors by Structure-Based Virtual Screening. Journal Of Medicinal Chemistry 2010, 53: 1662-1672. PMID: 20121196, PMCID: PMC2842983, DOI: 10.1021/jm901386e.Peer-Reviewed Original ResearchConceptsFibroblast growth factorCo-crystal structureKinase structureFGFR1 kinaseSearch of inhibitorsEmbryonic developmentProtein structureAlternative conformationsCell proliferationStructural motifsKinase inhibitorsGrowth factorNew structural motifDiverse compoundsVirtual screeningFGFR1InhibitorsDockingWound healingThienopyrimidinone derivativesImportant roleConformationKinaseProteinMotif