Publications

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Displaying 101 - 150 of 2452

2023

August 2023

Development of selective class I protein arginine methyltransferase inhibitors through fragment-based drug design approach.
Bhattacharya D, Shi Ming Li A, Paul B, Ghosh Dastidar U, Santhakumar V, Sarkar D, Chau I, Li F, Ghosh T, Vedadi M, Talukdar A
Eur J Med Chem 260:115713 . doi: 10.1016/j.ejmech.2023.115713
Publication date: August 10, 2023
PMID: 37597437
SETDB1 Triple Tudor Domain Ligand, (R,R)-59, Promotes Methylation of Akt1 in Cells.
Uguen M, Deng Y, Li F, Shell DJ, Norris-Drouin JL, Stashko MA, Ackloo S, Arrowsmith CH, James LI, Liu P, Pearce KH, Frye SV
ACS Chem Biol . doi: 10.1021/acschembio.3c00280
Publication date: August 9, 2023
PMID: 37556795
The identification of high-performing antibodies for transmembrane protein 106B (TMEM106B) for use in Western blot, immunoprecipitation, and immunofluorescence.
Ayoubi R, Fotouhi M, Southern K, Bhajiawala R, Fanti R, Prinos P, McPherson PS, Laflamme C
F1000Res 12:308 . doi: 10.12688/f1000research.131333.1
Publication date: August 7, 2023
PMID: 37545650

July 2023

Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase.
Tilley L, Xie S, Wang Y, Morton C, Metcalfe R, Dogovski C, Pasaje CF, Dunn E, Luth M, Kumpornsin K, Istvan E, Park J, Fairhurst K, Yeo T, Yildirim O, Bhebhe M, Klug D, Rutledge P, Godoy L, Dey S, De Souza M, Siqueira-Neto J, Ketprasit N, Du Y, Amini M, Shami G, Nie S, Williamson N, Jana G, Maity B, Thomson P, Foley T, Loesbanluechai D, Puhalovich T, Tan D, Niles J, Han BW, Goldberg D, Burrows J, Fidock D, Lee M, Winzeler E, Griffin M, Todd M
Res Sq . doi: 10.21203/rs.3.rs-3198291/v1
Publication date: July 27, 2023
PMID: 37546892
Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
Harding RJ, Franzoni I, Mann MK, Szewczyk MM, Mirabi B, Ferreira de Freitas R, Owens DDG, Ackloo S, Scheremetjew A, Juarez-Ornelas KA, Sanichar R, Baker RJ, Dank C, Brown PJ, Barsyte-Lovejoy D, Santhakumar V, Schapira M, Lautens M, Arrowsmith CH
J Med Chem . doi: 10.1021/acs.jmedchem.3c00314
Publication date: July 27, 2023
PMID: 37499118
The Canadian Open Neuroscience Platform-An open science framework for the neuroscience community.
Harding RJ, Bermudez P, Bernier A, Beauvais M, Bellec P, Hill S, Karakuzu A, Knoppers BM, Pavlidis P, Poline JB, Roskams J, Stikov N, Stone J, Strother S, Evans AC
PLoS Comput Biol 19(7):e1011230 . doi: 10.1371/journal.pcbi.1011230
Publication date: July 27, 2023
PMID: 37498959
5-Iodotubercidin sensitizes cells to RIPK1-dependent necroptosis by interfering with NFκB signaling.
Chauhan C, Kraemer A, Knapp S, Windheim M, Kotlyarov A, Menon MB, Gaestel M
Cell Death Discov 9(1):262 . doi: 10.1038/s41420-023-01576-x
Publication date: July 26, 2023
PMID: 37495567
Discovery and characterization of a specific inhibitor of serine-threonine kinase cyclin dependent kinase-like 5 (CDKL5) demonstrates role in hippocampal CA1 physiology.
Castano A, Silvestre M, Wells CI, Sanderson JL, Ferrer CA, Ong HW, Lang Y, Richardson W, Silvaroli JA, Bashore FM, Smith JL, Genereux IM, Dempster K, Drewry DH, Pabla NS, Bullock AN, Benke TA, Ultanir S, Axtman AD
Elife 12: . doi: 10.7554/eLife.88206
Publication date: July 25, 2023
PMID: 37490324
Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B.
Deau E, Lindberg MF, Miege F, Roche D, George N, George P, Krämer A, Knapp S, Meijer L
J Med Chem . doi: 10.1021/acs.jmedchem.3c00884
Publication date: July 24, 2023
PMID: 37487467

June 2023

Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPARγ Modulation.
Arifi S, Marschner JA, Pollinger J, Isigkeit L, Heitel P, Kaiser A, Obeser L, Höfner G, Proschak E, Knapp S, Chaikuad A, Heering J, Merk D
J Am Chem Soc . doi: 10.1021/jacs.3c03417
Publication date: June 29, 2023
PMID: 37385602
CaMKK2 is not involved in contraction-stimulated AMPK activation and glucose uptake in skeletal muscle.
Negoita F, Addinsall AB, Hellberg K, Bringas CF, Hafen PS, Sermersheim TJ, Agerholm M, Lewis CTA, Ahwazi D, Ling NXY, Larsen JK, Deshmukh AS, Hossain MA, Oakhill JS, Ochala J, Brault JJ, Sankar U, Drewry DH, Scott JW, Witczak CA, Sakamoto K
Mol Metab 101761 . doi: 10.1016/j.molmet.2023.101761
Publication date: June 26, 2023
PMID: 37380024
Discovery of a Novel DCAF1 Ligand Using a Drug-Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets.
Kimani SW, Owen J, Green SR, Li F, Li Y, Dong A, Brown PJ, Ackloo S, Kuter D, Yang C, MacAskill M, MacKinnon SS, Arrowsmith CH, Schapira M, Shahani V, Halabelian L
J Chem Inf Model . doi: 10.1021/acs.jcim.3c00082
Publication date: June 23, 2023
PMID: 37350740
Target 2035 - an update on private sector contributions.
Ackloo S, Antolin AA, Bartolome JM, Beck H, Bullock A, Betz UAK, Böttcher J, Brown PJ, Chaturvedi M, Crisp A, Daniels D, Dreher J, Edfeldt K, Edwards AM, Egner U, Elkins J, Fischer C, Glendorf T, Goldberg S, Hartung IV, Hillisch A, Homan E, Knapp S, Köster M, Krämer O, Llaveria J, Lessel U, Lindemann S, Linderoth L, Matsui H, Michel M, Montel F, Mueller-Fahrnow A, Müller S, Owen DR, Saikatendu KS, Santhakumar V, Sanderson W, Scholten C, Schapira M, Sharma S, Shireman B, Sundström M, Todd MH, Tredup C, Venable J, Willson TM, Arrowsmith CH
RSC Med Chem 14(6):1002-1011 . doi: 10.1039/d2md00441k
Publication date: June 22, 2023
PMID: 37360399
Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Schwalm MP, Krämer A, Dölle A, Weckesser J, Yu X, Jin J, Saxena K, Knapp S
Cell Chem Biol . doi: 10.1016/j.chembiol.2023.06.002
Publication date: June 20, 2023
PMID: 37354907
Delineation of functional subdomains of Huntingtin protein and their interaction with HAP40.
Alteen MG, Deme JC, Alvarez CP, Loppnau P, Hutchinson A, Seitova A, Chandrasekaran R, Silva Ramos E, Secker C, Alqazzaz M, Wanker EE, Lea SM, Arrowsmith CH, Harding RJ
Structure . doi: 10.1016/j.str.2023.06.002
Publication date: June 20, 2023
PMID: 37390814
Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase.
Singh I, Li F, Fink EA, Chau I, Li A, Rodriguez-Hernández A, Glenn I, Zapatero-Belinchón FJ, Rodriguez ML, Devkota K, Deng Z, White K, Wan X, Tolmachova NA, Moroz YS, Kaniskan HÜ, Ott M, García-Sastre A, Jin J, Fujimori DG, Irwin JJ, Vedadi M, Shoichet BK
J Med Chem . doi: 10.1021/acs.jmedchem.2c02120
Publication date: June 9, 2023
PMID: 37294077
Design and Synthesis of Pyrazole-Based Macrocyclic Kinase Inhibitors Targeting BMPR2.
Amrhein JA, Wang G, Berger BT, Berger LM, Kalampaliki AD, Krämer A, Knapp S, Hanke T
ACS Med Chem Lett 14(6):833-840 . doi: 10.1021/acsmedchemlett.3c00127
Publication date: June 8, 2023
PMID: 37312836

May 2023

Structural insights into a regulatory mechanism of FIR RRM1-FUSE interaction.
Ni X, Joerger AC, Chaikuad A, Knapp S
Open Biol 13(5):230031 . doi: 10.1098/rsob.230031
Publication date: May 31, 2023
PMID: 37253421
Mutation in the Common Docking Domain Affects MAP Kinase ERK2 Catalysis and Stability.
Novak L, Petrosino M, Pasquo A, Chaikuad A, Chiaraluce R, Knapp S, Consalvi V
Cancers (Basel) 15(11): . doi: 10.3390/cancers15112938
Publication date: May 26, 2023
PMID: 37296900
Identification of inhibitors for the trans-membrane Trypanosoma cruzi eIF2α kinase relevant for parasite proliferation.
Marcelino TP, Fala AM, da Silva MM, Souza-Melo N, Malvezzi AM, Klippel AH, Zoltner M, Padilla-Mejia N, Kosto S, Field MC, Burle Caldas GA, Teixeira SMR, Couñago RM, Massirer KB, Schenkman S
J Biol Chem 104857 . doi: 10.1016/j.jbc.2023.104857
Publication date: May 23, 2023
PMID: 37230387
Open drug discovery in Alzheimer's disease.
Axtman AD, Brennan PE, Frappier-Brinton T, Betarbet R, Carter GW, Fu H, Gileadi O, Greenwood AK, Leal K, Longo FM, Mangravite LM, Edwards AM, Levey AI
Alzheimers Dement (N Y) 9(2):e12394 . doi: 10.1002/trc2.12394
Publication date: May 22, 2023
PMID: 37215505
Structure-Based Development of Isoform-Selective Inhibitors of Casein Kinase 1ε vs Casein Kinase 1δ.
Choi JY, Noguchi Y, Alburger JM, Bayle S, Chung E, Grant W, Chaikuad A, Knapp S, Duckett DR, Roush WR
J Med Chem . doi: 10.1021/acs.jmedchem.2c01180
Publication date: May 19, 2023
PMID: 37204207
Targeting the Divergent Roles of STK3 Inhibits Breast Cancer Cell Growth and Opposes Doxorubicin-Induced Cardiotoxicity In Vitro.
Nam J, Schirmer AU, Loh C, Drewry DH, Macias E
Cancers (Basel) 15(10): . doi: 10.3390/cancers15102817
Publication date: May 18, 2023
PMID: 37345153
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening.
Scantlebury J, Vost L, Carbery A, Hadfield TE, Turnbull OM, Brown N, Chenthamarakshan V, Das P, Grosjean H, von Delft F, Deane CM
J Chem Inf Model . doi: 10.1021/acs.jcim.3c00322
Publication date: May 11, 2023
PMID: 37166179
A novel BRET-based assay to investigate binding and residence times of unmodified ligands to the human lysosomal ion channel TRPML1 in intact cells.
Cunha MR, Catta-Preta CMC, Takarada JE, Moreira GA, Massirer KB, Couñago RM
J Biol Chem 104807 . doi: 10.1016/j.jbc.2023.104807
Publication date: May 10, 2023
PMID: 37172730
Editorial: The next generation of tools and technologies for studying human neurons in a dish.
Durcan TM, Axtman AD
Front Cell Neurosci 17:1196543 . doi: 10.3389/fncel.2023.1196543
Publication date: May 1, 2023
PMID: 37124399

April 2023

NMR resonance assignment of a fibroblast growth factor 8 splicing isoform b.
Hargittay B, Mineev KS, Richter C, Sreeramulu S, Jonker HRA, Saxena K, Schwalbe H
Biomol NMR Assign . doi: 10.1007/s12104-023-10132-8
Publication date: April 29, 2023
PMID: 37118562
Discovery of a Potent and Selective CDKL5/GSK3 Chemical Probe That Is Neuroprotective.
Ong HW, Liang Y, Richardson W, Lowry ER, Wells CI, Chen X, Silvestre M, Dempster K, Silvaroli JA, Smith JL, Wichterle H, Pabla NS, Ultanir SK, Bullock AN, Drewry DH, Axtman AD
ACS Chem Neurosci . doi: 10.1021/acschemneuro.3c00135
Publication date: April 21, 2023
PMID: 37084253
Structural insights into DNA recognition by the BEN domain of the transcription factor BANP.
Liu K, Zhang J, Xiao Y, Yang A, Song X, Li Y, Chen Y, Hughes TR, Min J
J Biol Chem 104734 . doi: 10.1016/j.jbc.2023.104734
Publication date: April 20, 2023
PMID: 37086783
Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Bashore FM, Marquez AB, Chaikuad A, Howell S, Dunn AS, Beltran AA, Smith JL, Drewry DH, Beltran AS, Axtman AD
Sci Rep 13(1):6118 . doi: 10.1038/s41598-023-32854-4
Publication date: April 14, 2023
PMID: 37059819
Discovery of a Potent and Selective Naphthyridine-Based Chemical Probe for Casein Kinase 2.
Davis-Gilbert ZW, Krämer A, Dunford JE, Howell S, Senbabaoglu F, Wells CI, Bashore FM, Havener TM, Smith JL, Hossain MA, Oppermann U, Drewry DH, Axtman AD
ACS Med Chem Lett 14(4):432-441 . doi: 10.1021/acsmedchemlett.2c00530
Publication date: April 13, 2023
PMID: 37077385
A host defense peptide mimetic, brilacidin, potentiates caspofungin antifungal activity against human pathogenic fungi.
Dos Reis TF, de Castro PA, Bastos RW, Pinzan CF, Souza PFN, Ackloo S, Hossain MA, Drewry DH, Alkhazraji S, Ibrahim AS, Jo H, Lightfoot JD, Adams EM, Fuller KK, deGrado WF, Goldman GH
Nat Commun 14(1):2052 . doi: 10.1038/s41467-023-37573-y
Publication date: April 12, 2023
PMID: 37045836
Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily.
Rak M, Tesch R, Berger LM, Shevchenko E, Raab M, Tjaden A, Zhubi R, Balourdas DI, Joerger AC, Poso A, Krämer A, Elson L, Lučić A, Kronenberger T, Hanke T, Strebhardt K, Sanhaji M, Knapp S
Eur J Med Chem 254:115347 . doi: 10.1016/j.ejmech.2023.115347
Publication date: April 7, 2023
PMID: 37094449

March 2023

Discovery of a Potent and Selective Targeted NSD2 Degrader for the Reduction of H3K36me2.
Hanley RP, Nie DY, Tabor JR, Li F, Sobh A, Xu C, Barker NK, Dilworth D, Hajian T, Gibson E, Szewczyk MM, Brown PJ, Barsyte-Lovejoy D, Herring LE, Wang GG, Licht JD, Vedadi M, Arrowsmith CH, James LI
J Am Chem Soc . doi: 10.1021/jacs.3c01421
Publication date: March 28, 2023
PMID: 36976643
Development of Cell Permeable NanoBRET Probes for the Measurement of PLK1 Target Engagement in Live Cells.
Yang X, Smith JL, Beck MT, Wilkinson JM, Michaud A, Vasta JD, Robers MB, Willson TM
Molecules 28(7): . doi: 10.3390/molecules28072950
Publication date: March 25, 2023
PMID: 37049713
Discovery of Nanomolar DCAF1 Small Molecule Ligands.
Li ASM, Kimani S, Wilson B, Noureldin M, González-Álvarez H, Mamai A, Hoffer L, Guilinger JP, Zhang Y, von Rechenberg M, Disch JS, Mulhern CJ, Slakman BL, Cuozzo JW, Dong A, Poda G, Mohammed M, Saraon P, Mittal M, Modh P, Rathod V, Patel B, Ackloo S, Santhakumar V, Szewczyk MM, Barsyte-Lovejoy D, Arrowsmith CH, Marcellus R, Guié MA, Keefe AD, Brown PJ, Halabelian L, Al-Awar R, Vedadi M
J Med Chem . doi: 10.1021/acs.jmedchem.2c02132
Publication date: March 22, 2023
PMID: 36948210
Deep Annotation of Donated Chemical Probes (DCP) in Organotypic Human Liver Cultures and Patient-Derived Organoids from Tumor and Normal Colorectum.
Tredup C, Ndreshkjana B, Schneider NS, Tjaden A, Kemas AM, Youhanna S, Lauschke VM, Berger BT, Krämer A, Berger LM, Röhm S, Knapp S, Farin HF, Müller S
ACS Chem Biol . doi: 10.1021/acschembio.2c00877
Publication date: March 21, 2023
PMID: 36944371
Reference compounds for characterizing cellular injury in high-content cellular morphology assays.
Dahlin JL, Hua BK, Zucconi BE, Nelson SD, Singh S, Carpenter AE, Shrimp JH, Lima-Fernandes E, Wawer MJ, Chung LPW, Agrawal A, O'Reilly M, Barsyte-Lovejoy D, Szewczyk M, Li F, Lak P, Cuellar M, Cole PA, Meier JL, Thomas T, Baell JB, Brown PJ, Walters MA, Clemons PA, Schreiber SL, Wagner BK
Nat Commun 14(1):1364 . doi: 10.1038/s41467-023-36829-x
Publication date: March 13, 2023
PMID: 36914634
Chemistry-led investigations into the mode of action of NAMPT activators, resulting in the discovery of non-pyridyl class NAMPT activators.
Tang S, Garzon Sanz M, Smith O, Krämer A, Egbase D, Caton PW, Knapp S, Butterworth S
Acta Pharm Sin B 13(2):709-721 . doi: 10.1016/j.apsb.2022.07.016
Publication date: March 7, 2023
PMID: 36873168
Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3α (GSK-3α): Development and impact on temozolomide treatment of glioblastoma cells.
Hasyeoui M, Lassagne F, Erb W, Nael M, Elokely KM, Chaikuad A, Knapp S, Jorda A, Vallés SL, Quissac E, Verreault M, Robert T, Bach S, Samarat A, Mongin F
Bioorg Chem 134:106456 . doi: 10.1016/j.bioorg.2023.106456
Publication date: March 4, 2023
PMID: 36913879
RAS and PP2A activities converge on epigenetic gene regulation.
Aakula A, Sharma M, Tabaro F, Nätkin R, Kamila J, Honkanen H, Schapira M, Arrowsmith C, Nykter M, Westermarck J
Life Sci Alliance 6(5): . doi: 10.26508/lsa.202301928
Publication date: March 2, 2023
PMID: 36858798

February 2023

Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Arora R, Linders JTM, Aci-Sèche S, Verheyen T, Van Heerde E, Brehmer D, Chaikuad A, Knapp S, Bonnet P
Eur J Med Chem 250:115231 . doi: 10.1016/j.ejmech.2023.115231
Publication date: February 25, 2023
PMID: 36878151
Histone H4K20 monomethylation enables recombinant nucleosome methylation by PRMT1 in vitro.
Li ASM, Homsi C, Bonneil E, Thibault P, Verreault A, Vedadi M
Biochim Biophys Acta Gene Regul Mech 194922 . doi: 10.1016/j.bbagrm.2023.194922
Publication date: February 21, 2023
PMID: 36822575
Discovery and Characterization of BAY-805, a Potent and Selective Inhibitor of Ubiquitin-Specific Protease USP21.
Göricke F, Vu V, Smith L, Scheib U, Böhm R, Akkilic N, Wohlfahrt G, Weiske J, Bömer U, Brzezinka K, Lindner N, Lienau P, Gradl S, Beck H, Brown PJ, Santhakumar V, Vedadi M, Barsyte-Lovejoy D, Arrowsmith CH, Schmees N, Petersen K
J Med Chem . doi: 10.1021/acs.jmedchem.2c01933
Publication date: February 20, 2023
PMID: 36802665
Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors.
Schuller M, Zarganes-Tzitzikas T, Bennett J, De Cesco S, Fearon D, von Delft F, Fedorov O, Brennan PE, Ahel I
Pathogens 12(2): . doi: 10.3390/pathogens12020324
Publication date: February 15, 2023
PMID: 36839595
Toward effective Atg8-based ATTECs: Approaches and perspectives.
Schwalm MP, Knapp S, Rogov VV
J Cell Biochem . doi: 10.1002/jcb.30380
Publication date: February 13, 2023
PMID: 36780422
SS148 and WZ16 inhibit the activities of nsp10-nsp16 complexes from all seven human pathogenic coronaviruses.
Li F, Ghiabi P, Hajian T, Klima M, Li ASM, Yazdi AK, Chau I, Loppnau P, Kutera M, Seitova A, Bolotokova A, Hutchinson A, Perveen S, Boura E, Vedadi M
Biochim Biophys Acta Gen Subj 130319 . doi: 10.1016/j.bbagen.2023.130319
Publication date: February 8, 2023
PMID: 36764586
Antecedent chromatin organization determines cGAS recruitment to ruptured micronuclei.
MacDonald KM, Nicholson-Puthenveedu S, Tageldein MM, Khasnis S, Arrowsmith CH, Harding SM
Nat Commun 14(1):556 . doi: 10.1038/s41467-023-36195-8
Publication date: February 2, 2023
PMID: 36732527

January 2023

Studying Protein Arginine Methylation: Approaches and Methods.
Barsyte-Lovejoy D
J Vis Exp . doi: 10.3791/64821
Publication date: January 20, 2023
PMID: 37602846

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