Publications

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Displaying 201 - 250 of 2440

2022

April 2022

AD Informer Set: Chemical tools to facilitate Alzheimer's disease drug discovery.
Potjewyd FM, Annor-Gyamfi JK, Aubé J, Chu S, Conlon IL, Frankowski KJ, Guduru SKR, Hardy BP, Hopkins MD, Kinoshita C, Kireev DB, Mason ER, Moerk CT, Nwogbo F, Pearce KH, Richardson TI, Rogers DA, Soni DM, Stashko M, Wang X, Wells C, Willson TM, Frye SV, Young JE, Axtman AD
Alzheimers Dement (N Y) 8(1):e12246 . doi: 10.1002/trc2.12246
Publication date: April 28, 2022
PMID: 35475262
Protein proximity networks and functional evaluation of the Casein Kinase 1 γ family reveal unique roles for CK1γ3 in WNT signaling.
Agajanian MJ, Potjewyd FM, Bowman BM, Solomon S, LaPak KM, Bhatt DP, Smith JL, Goldfarb D, Axtman AD, Major MB
J Biol Chem 101986 . doi: 10.1016/j.jbc.2022.101986
Publication date: April 26, 2022
PMID: 35487243
BET bromodomain inhibitors.
Schwalm MP, Knapp S
Curr Opin Chem Biol 68:102148 . doi: 10.1016/j.cbpa.2022.102148
Publication date: April 21, 2022
PMID: 35462054
Use of AD Informer Set compounds to explore validity of novel targets in Alzheimer's disease pathology.
Potjewyd FM, Annor-Gyamfi JK, Aubé J, Chu S, Conlon IL, Frankowski KJ, Guduru SKR, Hardy BP, Hopkins MD, Kinoshita C, Kireev DB, Mason ER, Moerk CT, Nwogbo F, Pearce KH, Richardson TI, Rogers DA, Soni DM, Stashko M, Wang X, Wells C, Willson TM, Frye SV, Young JE, Axtman AD
Alzheimers Dement (N Y) 8(1):e12253 . doi: 10.1002/trc2.12253
Publication date: April 19, 2022
PMID: 35434254
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.
Grosjean H, Işık M, Aimon A, Mobley D, Chodera J, von Delft F, Biggin PC
J Comput Aided Mol Des . doi: 10.1007/s10822-022-00452-7
Publication date: April 15, 2022
PMID: 35426591
A Consensus Compound/Bioactivity Dataset for Data-Driven Drug Design and Chemogenomics.
Isigkeit L, Chaikuad A, Merk D
Molecules 27(8): . doi: 10.3390/molecules27082513
Publication date: April 13, 2022
PMID: 35458710
Galaxy workflows for fragment-based virtual screening: a case study on the SARS-CoV-2 main protease.
Bray S, Dudgeon T, Skyner R, Backofen R, Grüning B, von Delft F
J Cheminform 14(1):22 . doi: 10.1186/s13321-022-00588-6
Publication date: April 12, 2022
PMID: 35414112
Identification of 4-anilino-quin(az)oline as a cell active Protein Kinase Novel 3 (PKN3) inhibitor chemotype.
Asquith CRM, Temme L, East MP, Laitinen T, Pickett J, Kwarcinski FE, Sinha P, Wells CI, Johnson GL, Zutshi R, Drewry DH
ChemMedChem . doi: 10.1002/cmdc.202200161
Publication date: April 11, 2022
PMID: 35403825
Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity.
Zeinyeh W, Esvan YJ, Josselin B, Defois M, Baratte B, Knapp S, Chaikuad A, Anizon F, Giraud F, Ruchaud S, Moreau P
Eur J Med Chem 236:114369 . doi: 10.1016/j.ejmech.2022.114369
Publication date: April 9, 2022
PMID: 35447555
Validating Small Molecule Chemical Probes for Biological Discovery.
Vu V, Szewczyk MM, Nie DY, Arrowsmith CH, Barsyte-Lovejoy D
Annu Rev Biochem . doi: 10.1146/annurev-biochem-032620-105344
Publication date: April 1, 2022
PMID: 35363509

March 2022

PRMT7 ablation stimulates anti-tumor immunity and sensitizes melanoma to immune checkpoint blockade.
Srour N, Villarreal OD, Hardikar S, Yu Z, Preston S, Miller WH, Szewczyk MM, Barsyte-Lovejoy D, Xu H, Chen T, Del Rincón SV, Richard S
Cell Rep 38(13):110582 . doi: 10.1016/j.celrep.2022.110582
Publication date: March 29, 2022
PMID: 35354055
Kinase domain autophosphorylation rewires the activity and substrate specificity of CK1 enzymes.
Cullati SN, Chaikuad A, Chen JS, Gebel J, Tesmer L, Zhubi R, Navarrete-Perea J, Guillen RX, Gygi SP, Hummer G, Dötsch V, Knapp S, Gould KL
Mol Cell . doi: 10.1016/j.molcel.2022.03.005
Publication date: March 21, 2022
PMID: 35353987
Post-transcriptional and Post-translational Modifications of Primary Cilia: How to Fine Tune Your Neuronal Antenna.
Rocha C, Prinos P
Front Cell Neurosci 16:809917 . doi: 10.3389/fncel.2022.809917
Publication date: March 18, 2022
PMID: 35295905
PRMT5 regulates ATF4 transcript splicing and oxidative stress response.
Szewczyk MM, Luciani GM, Vu V, Murison A, Dilworth D, Barghout SH, Lupien M, Arrowsmith CH, Minden MD, Barsyte-Lovejoy D
Redox Biol 51:102282 . doi: 10.1016/j.redox.2022.102282
Publication date: March 11, 2022
PMID: 35305370
Stopping pandemics before they start: Lessons learned from SARS-CoV-2.
Edwards AM, Baric RS, Saphire EO, Ulmer JB
Science 375(6585):1133-1139 . doi: 10.1126/science.abn1900
Publication date: March 11, 2022
PMID: 35271333
Resistance to kinase inhibition through shortened target engagement.
Rangwala AM, Berger BT, Robers MB, Knapp S, Seeliger MA
Mol Cell Oncol 9(1):2029999 . doi: 10.1080/23723556.2022.2029999
Publication date: March 8, 2022
PMID: 35252553
Development of novel urea-based ATM kinase inhibitors with subnanomolar cellular potency and high kinome selectivity.
Dimitrov T, Anli C, Moschopoulou AA, Kronenberger T, Kudolo M, Geibel C, Schwalm MP, Knapp S, Zender L, Forster M, Laufer S
Eur J Med Chem 235:114234 . doi: 10.1016/j.ejmech.2022.114234
Publication date: March 8, 2022
PMID: 35325634
Evolutionary history of the p53 family DNA-binding domain: insights from an Alvinella pompejana homolog.
Zhang Q, Balourdas DI, Baron B, Senitzki A, Haran TE, Wiman KG, Soussi T, Joerger AC
Cell Death Dis 13(3):214 . doi: 10.1038/s41419-022-04653-8
Publication date: March 7, 2022
PMID: 35256607
The MYC oncoprotein directly interacts with its chromatin cofactor PNUTS to recruit PP1 phosphatase.
Wei Y, Redel C, Ahlner A, Lemak A, Johansson-Åkhe I, Houliston S, Kenney TMG, Tamachi A, Morad V, Duan S, Andrews DW, Wallner B, Sunnerhagen M, Arrowsmith CH, Penn LZ
Nucleic Acids Res . doi: 10.1093/nar/gkac138
Publication date: March 4, 2022
PMID: 35244724
Longitudinal assessment of reactivity and affinity profile of anti-Jo1 autoantibodies to distinct HisRS domains and a splice variant in a cohort of patients with myositis and anti-synthetase syndrome.
Notarnicola A, Preger C, Lundström SL, Renard N, Wigren E, Van Gompel E, Galindo-Feria AS, Persson H, Fathi M, Grunewald J, Jakobsson PJ, Gräslund S, Lundberg IE, Fernandes-Cerqueira C
Arthritis Res Ther 24(1):62 . doi: 10.1186/s13075-022-02745-6
Publication date: March 2, 2022
PMID: 35236390
Nanobodies as allosteric modulators of Parkinson's disease-associated LRRK2.
Singh RK, Soliman A, Guaitoli G, Störmer E, von Zweydorf F, Dal Maso T, Oun A, Van Rillaer L, Schmidt SH, Chatterjee D, David JA, Pardon E, Schwartz TU, Knapp S, Kennedy EJ, Steyaert J, Herberg FW, Kortholt A, Gloeckner CJ, Versées W
Proc Natl Acad Sci U S A 119(9): . doi: 10.1073/pnas.2112712119
Publication date: March 1, 2022
PMID: 35217606

February 2022

LRRK2 dynamics analysis identifies allosteric control of the crosstalk between its catalytic domains.
Weng JH, Aoto PC, Lorenz R, Wu J, Schmidt SH, Manschwetus JT, Kaila-Sharma P, Silletti S, Mathea S, Chatterjee D, Knapp S, Herberg FW, Taylor SS
PLoS Biol 20(2):e3001427 . doi: 10.1371/journal.pbio.3001427
Publication date: February 23, 2022
PMID: 35192607
Image-Based Annotation of Chemogenomic Libraries for Phenotypic Screening.
Tjaden A, Chaikuad A, Kowarz E, Marschalek R, Knapp S, Schröder M, Müller S
Molecules 27(4): . doi: 10.3390/molecules27041439
Publication date: February 21, 2022
PMID: 35209227
Cascade Synthesis of Kinase-Privileged 3-Aminoindazoles via Intramolecular N-N Bond Formation.
Zhu WF, Krämer A, Knapp S, Proschak E, Hernandez-Olmos V
J Org Chem . doi: 10.1021/acs.joc.1c03057
Publication date: February 18, 2022
PMID: 35179025
Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor.
M Serafim RA, da Silva Santiago A, Schwalm MP, Hu Z, Dos Reis CV, Takarada JE, Mezzomo P, Massirer KB, Kudolo M, Gerstenecker S, Chaikuad A, Zender L, Knapp S, Laufer S, Couñago RM, Gehringer M
J Med Chem . doi: 10.1021/acs.jmedchem.1c01165
Publication date: February 15, 2022
PMID: 35167750
Cdyl Deficiency Brakes Neuronal Excitability and Nociception through Promoting Kcnb1 Transcription in Peripheral Sensory Neurons.
Sun ZW, Waybright JM, Beldar S, Chen L, Foley CA, Norris-Drouin JL, Lyu TJ, Dong A, Min J, Wang YP, James LI, Wang Y
Adv Sci (Weinh) e2104317 . doi: 10.1002/advs.202104317
Publication date: February 4, 2022
PMID: 35119221

January 2022

Development of dihydropyrrolopyridinone-based PKN2/PRK2 chemical tools to enable drug discovery.
Scott F, Fala AM, Takarada JE, Ficu MP, Pennicott LE, Reuillon TD, Couñago RM, Massirer KB, Elkins JM, Ward SE
Bioorg Med Chem Lett 60:128588 . doi: 10.1016/j.bmcl.2022.128588
Publication date: January 29, 2022
PMID: 35104640
Target 2035 - update on the quest for a probe for every protein.
Müller S, Ackloo S, Al Chawaf A, Al-Lazikani B, Antolin A, Baell JB, Beck H, Beedie S, Betz UAK, Bezerra GA, Brennan PE, Brown D, Brown PJ, Bullock AN, Carter AJ, Chaikuad A, Chaineau M, Ciulli A, Collins I, Dreher J, Drewry D, Edfeldt K, Edwards AM, Egner U, Frye SV, Fuchs SM, Hall MD, Hartung IV, Hillisch A, Hitchcock SH, Homan E, Kannan N, Kiefer JR, Knapp S, Kostic M, Kubicek S, Leach AR, Lindemann S, Marsden BD, Matsui H, Meier JL, Merk D, Michel M, Morgan MR, Mueller-Fahrnow A, Owen DR, Perry BG, Rosenberg SH, Saikatendu KS, Schapira M, Scholten C, Sharma S, Simeonov A, Sundström M, Superti-Furga G, Todd MH, Tredup C, Vedadi M, von Delft F, Willson TM, Winter GE, Workman P, Arrowsmith CH
RSC Med Chem 13(1):13-21 . doi: 10.1039/d1md00228g
Publication date: January 27, 2022
PMID: 35211674
Autoantibodies against Four-and-a-Half-LIM Domain 1 (FHL1) in Inflammatory Myopathies: Results from an Australian Single-Center Cohort.
Galindo-Feria AS, Horuluoglu B, Day J, Fernandes-Cerqueira C, Wigren E, Gräslund S, Proudman S, Lundberg IE, Limaye V
Rheumatology (Oxford) . doi: 10.1093/rheumatology/keac003
Publication date: January 12, 2022
PMID: 35022656
Aurora Kinase A Is Involved in Controlling the Localization of Aquaporin-2 in Renal Principal Cells.
Baltzer S, Bulatov T, Schmied C, Krämer A, Berger BT, Oder A, Walker-Gray R, Kuschke C, Zühlke K, Eichhorst J, Lehmann M, Knapp S, Weston J, von Kries JP, Süssmuth RD, Klussmann E
Int J Mol Sci 23(2): . doi: 10.3390/ijms23020763
Publication date: January 11, 2022
PMID: 35054947
Design of a Potent TLX Agonist by Rational Fragment Fusion.
Faudone G, Zhubi R, Celik F, Knapp S, Chaikuad A, Heering J, Merk D
J Med Chem . doi: 10.1021/acs.jmedchem.1c01757
Publication date: January 6, 2022
PMID: 34989568
TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
Nozal V, Martínez-González L, Gomez-Almeria M, Gonzalo-Consuegra C, Santana P, Chaikuad A, Pérez-Cuevas E, Knapp S, Lietha D, Ramírez D, Petralla S, Monti B, Gil C, Martín-Requero A, Palomo V, de Lago E, Martinez A
J Med Chem . doi: 10.1021/acs.jmedchem.1c01942
Publication date: January 3, 2022
PMID: 34978799
Structural Aspects of LIMK Regulation and Pharmacology.
Chatterjee D, Preuss F, Dederer V, Knapp S, Mathea S
Cells 11(1): . doi: 10.3390/cells11010142
Publication date: January 2, 2022
PMID: 35011704
2021

December 2021

Histone lysine methacrylation is a dynamic post-translational modification regulated by HAT1 and SIRT2.
Delaney K, Tan M, Zhu Z, Gao J, Dai L, Kim S, Ding J, He M, Halabelian L, Yang L, Nagarajan P, Parthun MR, Lee S, Khochbin S, Zheng YG, Zhao Y
Cell Discov 7(1):122 . doi: 10.1038/s41421-021-00344-4
Publication date: December 28, 2021
PMID: 34961760
Selective BH3 mimetics synergize with BET inhibition to induce mitochondrial apoptosis in rhabdomyosarcoma cells.
Erdogdu U, Dolgikh N, Laszig S, Särchen V, Meister MT, Wanior M, Knapp S, Boedicker C
Neoplasia 24(2):109-119 . doi: 10.1016/j.neo.2021.11.012
Publication date: December 23, 2021
PMID: 34959030
Prediction and Validation of a Protein's Free Energy Surface Using Hydrogen Exchange and (Importantly) Its Denaturant Dependence.
Peng X, Baxa M, Faruk N, Sachleben JR, Pintscher S, Gagnon IA, Houliston S, Arrowsmith CH, Freed KF, Rocklin GJ, Sosnick TR
J Chem Theory Comput . doi: 10.1021/acs.jctc.1c00960
Publication date: December 22, 2021
PMID: 34936354
Single tracer-based protocol for broad-spectrum kinase profiling in live cells with NanoBRET.
Robers MB, Wilkinson JM, Vasta JD, Berger LM, Berger BT, Knapp S
STAR Protoc 2(4):100822 . doi: 10.1016/j.xpro.2021.100822
Publication date: December 17, 2021
PMID: 34568844
Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space.
Piticchio SG, Martínez-Cartró M, Scaffidi S, Rachman M, Rodriguez-Arevalo S, Sanchez-Arfelis A, Escolano C, Picaud S, Krojer T, Filippakopoulos P, von Delft F, Galdeano C, Barril X
J Med Chem . doi: 10.1021/acs.jmedchem.1c01108
Publication date: December 13, 2021
PMID: 34898210
Structural basis for the recognition of the S2, S5-phosphorylated RNA polymerase II CTD by the mRNA anti-terminator protein hSCAF4.
Zhou M, Ehsan F, Gan L, Dong A, Li Y, Liu K, Min J
FEBS Lett . doi: 10.1002/1873-3468.14256
Publication date: December 13, 2021
PMID: 34897689
The Transcriptional Repressor Orphan Nuclear Receptor TLX Is Responsive to Xanthines.
Faudone G, Kilu W, Ni X, Chaikuad A, Sreeramulu S, Heitel P, Schwalbe H, Knapp S, Schubert-Zsilavecz M, Heering J, Merk D
ACS Pharmacol Transl Sci 4(6):1794-1807 . doi: 10.1021/acsptsci.1c00195
Publication date: December 10, 2021
PMID: 34927011
Huntingtin structure is orchestrated by HAP40 and shows a polyglutamine expansion-specific interaction with exon 1.
Harding RJ, Deme JC, Hevler JF, Tamara S, Lemak A, Cantle JP, Szewczyk MM, Begeja N, Goss S, Zuo X, Loppnau P, Seitova A, Hutchinson A, Fan L, Truant R, Schapira M, Carroll JB, Heck AJR, Lea SM, Arrowsmith CH
Commun Biol 4(1):1374 . doi: 10.1038/s42003-021-02895-4
Publication date: December 8, 2021
PMID: 34880419
Exploration of Aberrant E3 Ligases Implicated in Alzheimer's Disease and Development of Chemical Tools to Modulate Their Function.
Potjewyd FM, Axtman AD
Front Cell Neurosci 15:768655 . doi: 10.3389/fncel.2021.768655
Publication date: December 7, 2021
PMID: 34867205
FOXN1 forms higher-order nuclear condensates displaced by mutations causing immunodeficiency.
Rota IA, Handel AE, Maio S, Klein F, Dhalla F, Deadman ME, Cheuk S, Newman JA, Michaels YS, Zuklys S, Prevot N, Hublitz P, Charles PD, Gkazi AS, Adamopoulou E, Qasim W, Davies EG, Hanson I, Pagnamenta AT, Camps C, Dreau HM, White A, James K, Fischer R, Gileadi O, Taylor JC, Fulga T, Lagerholm BC, Anderson G, Sezgin E, Holländer GA
Sci Adv 7(49):eabj9247 . doi: 10.1126/sciadv.abj9247
Publication date: December 3, 2021
PMID: 34860543

November 2021

NUAK family kinase 2 is a novel therapeutic target for prostate cancer.
Fu W, Zhao MT, Driver LM, Schirmer AU, Yin Q, You S, Freedland SJ, DiGiovanni J, Drewry DH, Macias E
Mol Carcinog . doi: 10.1002/mc.23374
Publication date: November 24, 2021
PMID: 34818445
Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor γ Agonists/Soluble Epoxide Hydrolase Inhibitors.
Lillich FF, Willems S, Ni X, Kilu W, Borkowsky C, Brodsky M, Kramer JS, Brunst S, Hernandez-Olmos V, Heering J, Schierle S, Kestner RI, Mayser FM, Helmstädter M, Göbel T, Weizel L, Namgaladze D, Kaiser A, Steinhilber D, Pfeilschifter W, Kahnt AS, Proschak A, Chaikuad A, Knapp S, Merk D, Proschak E
J Med Chem . doi: 10.1021/acs.jmedchem.1c01331
Publication date: November 24, 2021
PMID: 34818007
Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia.
Bata N, Chaikuad A, Bakas NA, Limpert AS, Lambert LJ, Sheffler DJ, Berger LM, Liu G, Yuan C, Wang L, Peng Y, Dong J, Celeridad M, Layng F, Knapp S, Cosford NDP
J Med Chem . doi: 10.1021/acs.jmedchem.1c00804
Publication date: November 22, 2021
PMID: 34807584
Mutation in Abl kinase with altered drug-binding kinetics indicates a novel mechanism of imatinib resistance.
Lyczek A, Berger BT, Rangwala AM, Paung Y, Tom J, Philipose H, Guo J, Albanese SK, Robers MB, Knapp S, Chodera JD, Seeliger MA
Proc Natl Acad Sci U S A 118(46): . doi: 10.1073/pnas.2111451118
Publication date: November 16, 2021
PMID: 34750265
A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Dilworth D, Hanley RP, Ferreira de Freitas R, Allali-Hassani A, Zhou M, Mehta N, Marunde MR, Ackloo S, Carvalho Machado RA, Khalili Yazdi A, Owens DDG, Vu V, Nie DY, Alqazzaz M, Marcon E, Li F, Chau I, Bolotokova A, Qin S, Lei M, Liu Y, Szewczyk MM, Dong A, Kazemzadeh S, Abramyan T, Popova IK, Hall NW, Meiners MJ, Cheek MA, Gibson E, Kireev D, Greenblatt JF, Keogh MC, Min J, Brown PJ, Vedadi M, Arrowsmith CH, Barsyte-Lovejoy D, James LI, Schapira M
Nat Chem Biol . doi: 10.1038/s41589-021-00898-0
Publication date: November 15, 2021
PMID: 34782742

October 2021

Selectivity aspects of activity-based (chemical) probes.
Heinzlmeir S, Müller S
Drug Discov Today . doi: 10.1016/j.drudis.2021.10.021
Publication date: October 30, 2021
PMID: 34728376
The human pseudouridine synthase PUS7 recognizes RNA with an extended multi-domain binding surface.
Guegueniat J, Halabelian L, Zeng H, Dong A, Li Y, Wu H, Arrowsmith CH, Kothe U
Nucleic Acids Res . doi: 10.1093/nar/gkab934
Publication date: October 28, 2021
PMID: 34718722

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