Publications

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Displaying 51 - 100 of 2329

2022

October 2022

De novo design of immunoglobulin-like domains.

Chidyausiku TM, Mendes SR, Klima JC, Nadal M, Eckhard U, Roel-Touris J, Houliston S, Guevara T, Haddox HK, Moyer A, Arrowsmith CH, Gomis-Rüth FX, Baker D, Marcos E
Nat Commun 13(1):5661 . doi: 10.1038/s41467-022-33004-6
Publication date: October 3, 2022
PMID: 36192397

September 2022

Covalent Modification of Bromodomain Proteins by Peptides Containing a DNA Damage-Induced, Histone Post-Translational Modification.

Jacinto MP, Heidenreich D, Müller S, Greenberg MM
Chembiochem e202200373 . doi: 10.1002/cbic.202200373
Publication date: September 29, 2022
PMID: 36173930

ChemBioPort: an online portal to navigate the structure, function and chemical inhibition of the human proteome.

Liu L, Rovers E, Schapira M
Database (Oxford) 2022: . doi: 10.1093/database/baac088
Publication date: September 27, 2022
PMID: 36164975

Identification of Novel 2,4,5-Trisubstituted Pyrimidines as Potent Dual Inhibitors of Plasmodial PfGSK3/PfPK6 with Activity against Blood Stage Parasites In Vitro.

Galal KA, Truong A, Kwarcinski F, de Silva C, Avalani K, Havener TM, Chirgwin ME, Merten E, Ong HW, Willis C, Abdelwaly A, Helal MA, Derbyshire ER, Zutshi R, Drewry DH
J Med Chem . doi: 10.1021/acs.jmedchem.2c00996
Publication date: September 27, 2022
PMID: 36166733

Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.

Hanke T, Mathea S, Woortman J, Salah E, Berger BT, Tumber A, Kashima R, Hata A, Kuster B, Müller S, Knapp S
J Med Chem . doi: 10.1021/acs.jmedchem.2c01106
Publication date: September 22, 2022
PMID: 36136092

Fragment-based discovery of orphan nuclear receptor Nur77/NGFI-B ligands.

Arifi S, Zaienne D, Heering J, Wein T, Zhubi R, Chaikuad A, Knapp S, Marschner JA, Merk D
Bioorg Chem 129:106164 . doi: 10.1016/j.bioorg.2022.106164
Publication date: September 17, 2022
PMID: 36162288

A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.

Liu Y, Iqbal A, Li W, Ni Z, Wang Y, Ramprasad J, Abraham KJ, Zhang M, Zhao DY, Qin S, Loppnau P, Jiang H, Guo X, Brown PJ, Zhen X, Xu G, Mekhail K, Ji X, Bedford MT, Greenblatt JF, Min J
Nat Commun 13(1):5453 . doi: 10.1038/s41467-022-33229-5
Publication date: September 16, 2022
PMID: 36114190

Identification and Utilization of a Chemical Probe to Interrogate the Roles of PIKfyve in the Lifecycle of β-Coronaviruses.

Drewry DH, Potjewyd FM, Bayati A, Smith JL, Dickmander RJ, Howell S, Taft-Benz S, Min SM, Hossain MA, Heise M, McPherson PS, Moorman NJ, Axtman AD
J Med Chem . doi: 10.1021/acs.jmedchem.2c00697
Publication date: September 16, 2022
PMID: 36111834

CDK11 regulates pre-mRNA splicing by phosphorylation of SF3B1.

Hluchý M, Gajdušková P, Ruiz de Los Mozos I, Rájecký M, Kluge M, Berger BT, Slabá Z, Potěšil D, Weiß E, Ule J, Zdráhal Z, Knapp S, Paruch K, Friedel CC, Blazek D
Nature . doi: 10.1038/s41586-022-05204-z
Publication date: September 14, 2022
PMID: 36104565

Identification of Histone Peptide Binding Specificity and Small-Molecule Ligands for the TRIM33α and TRIM33β Bromodomains.

Sekirnik AR, Reynolds JK, See L, Bluck JP, Scorah AR, Tallant C, Lee B, Leszczynska KB, Grimley RL, Storer RI, Malattia M, Crespillo S, Caria S, Duclos S, Hammond EM, Knapp S, Morris GM, Duarte F, Biggin PC, Conway SJ
ACS Chem Biol . doi: 10.1021/acschembio.2c00266
Publication date: September 13, 2022
PMID: 36098557

Combinatorial Anticancer Drug Screen Identifies Off-Target Effects of Epigenetic Chemical Probes.

Barghout SH, Mann MK, Aman A, Yu Y, Alteen MG, Schimmer AD, Schapira M, Arrowsmith CH, Barsyte-Lovejoy D
ACS Chem Biol . doi: 10.1021/acschembio.2c00451
Publication date: September 9, 2022
PMID: 36084291

Structural basis for Gemin5 decamer-mediated mRNA binding.

Guo Q, Zhao S, Francisco-Velilla R, Zhang J, Embarc-Buh A, Abellan S, Lv M, Tang P, Gong Q, Shen H, Sun L, Yao X, Min J, Shi Y, Martínez-Salas E, Zhang K, Xu C
Nat Commun 13(1):5166 . doi: 10.1038/s41467-022-32883-z
Publication date: September 2, 2022
PMID: 36056043

August 2022

Crystal structure of SARS-CoV-2 nsp10-nsp16 in complex with small molecule inhibitors, SS148 and WZ16.

Klima M, Khalili Yazdi A, Li F, Chau I, Hajian T, Bolotokova A, Kaniskan HÜ, Han Y, Wang K, Li D, Luo M, Jin J, Boura E, Vedadi M
Protein Sci 31(9):e4395 . doi: 10.1002/pro.4395
Publication date: August 31, 2022
PMID: 36040262

PKC isoforms activate LRRK1 kinase by phosphorylating conserved residues (Ser1064, Ser1074 and Thr1075) within the CORB GTPase domain.

Malik AU, Karapetsas A, Nirujogi RS, Chatterjee D, Phung TK, Wightman M, Gourlay R, Morrice NA, Mathea S, Knapp S, Alessi DR
Biochem J . doi: 10.1042/BCJ20220308
Publication date: August 30, 2022
PMID: 36040231

PROTAC degraders as chemical probes for studying target biology and target validation.

Němec V, Schwalm MP, Müller S, Knapp S
Chem Soc Rev . doi: 10.1039/d2cs00478j
Publication date: August 25, 2022
PMID: 36004812

Pharmacokinetic Optimization of Small Molecule Janus Kinase 3 Inhibitors to Target Immune Cells.

Laux J, Forster M, Riexinger L, Schwamborn A, Guezguez J, Pokoj C, Kudolo M, Berger LM, Knapp S, Schollmeyer D, Guse J, Burnet M, Laufer SA
ACS Pharmacol Transl Sci 5(8):573-602 . doi: 10.1021/acsptsci.2c00054
Publication date: August 12, 2022
PMID: 35983274

Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors.

Osipov EM, Munawar AH, Beelen S, Fearon D, Douangamath A, Wild C, Weeks SD, Van Aerschot A, von Delft F, Strelkov SV
RSC Chem Biol 3(8):1013-1027 . doi: 10.1039/d2cb00052k
Publication date: August 3, 2022
PMID: 35974998

July 2022

Enzymatic nucleosome acetylation selectively affects activity of histone methyltransferases in vitro.

Trush VV, Feller C, Li ASM, Allali-Hassani A, Szewczyk MM, Chau I, Eram MS, Jiang B, Luu R, Zhang F, Barsyte-Lovejoy D, Aebersold R, Arrowsmith CH, Vedadi M
Biochim Biophys Acta Gene Regul Mech 194845 . doi: 10.1016/j.bbagrm.2022.194845
Publication date: July 27, 2022
PMID: 35907431

Compilation and evaluation of a fatty acid mimetics screening library.

Ehrler JHM, Brunst S, Tjaden A, Kilu W, Heering J, Hernandez-Olmos V, Krommes A, Kramer JS, Steinhilber D, Schubert-Zsilavecz M, Müller S, Merk D, Proschak E
Biochem Pharmacol 204:115191 . doi: 10.1016/j.bcp.2022.115191
Publication date: July 27, 2022
PMID: 35907497

Cryo-EM structure of the human Kv3.1 channel reveals gating control by the cytoplasmic T1 domain.

Chi G, Liang Q, Sridhar A, Cowgill JB, Sader K, Radjainia M, Qian P, Castro-Hartmann P, Venkaya S, Singh NK, McKinley G, Fernandez-Cid A, Mukhopadhyay SMM, Burgess-Brown NA, Delemotte L, Covarrubias M, Dürr KL
Nat Commun 13(1):4087 . doi: 10.1038/s41467-022-29594-w
Publication date: July 15, 2022
PMID: 35840580

A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3-d]pyrimidine Core.

Sammeta VR, Norris JD, Artham S, Torrice CD, Byemerwa J, Joiner C, Fanning SW, McDonnell DP, Willson TM
ACS Med Chem Lett 13(7):1151-1158 . doi: 10.1021/acsmedchemlett.2c00180
Publication date: July 14, 2022
PMID: 35859859

Kinetic Characterization of SARS-CoV-2 nsp13 ATPase Activity and Discovery of Small-Molecule Inhibitors.

Yazdi AK, Pakarian P, Perveen S, Hajian T, Santhakumar V, Bolotokova A, Li F, Vedadi M
ACS Infect Dis . doi: 10.1021/acsinfecdis.2c00165
Publication date: July 13, 2022
PMID: 35822715

Binding adaptation of GS-441524 diversifies macro domains and downregulate SARS-CoV-2 de-MARylation capacity.

Tsika AC, Gallo A, Fourkiotis NK, Argyriou AI, Sreeramulu S, Löhr F, Rogov VV, Richter C, Linhard V, Gande SL, Altincekic N, Krishnathas R, Elamri I, Schwalbe H, Wollenhaupt J, Weiss MS, Spyroulias GA
J Mol Biol 167720 . doi: 10.1016/j.jmb.2022.167720
Publication date: July 12, 2022
PMID: 35839840

A Target Engagement Assay to Assess Uptake, Potency, and Retention of Antibiotics in Living Bacteria.

Fanti RC, Vasconcelos SNS, Catta-Preta CMC, Sullivan JR, Riboldi GP, Dos Reis CV, Ramos PZ, Edwards AM, Behr MA, Couñago RM
ACS Infect Dis . doi: 10.1021/acsinfecdis.2c00073
Publication date: July 11, 2022
PMID: 35815896

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.

Ackloo S, Al-Awar R, Amaro RE, Arrowsmith CH, Azevedo H, Batey RA, Bengio Y, Betz UAK, Bologa CG, Chodera JD, Cornell WD, Dunham I, Ecker GF, Edfeldt K, Edwards AM, Gilson MK, Gordijo CR, Hessler G, Hillisch A, Hogner A, Irwin JJ, Jansen JM, Kuhn D, Leach AR, Lee AA, Lessel U, Morgan MR, Moult J, Muegge I, Oprea TI, Perry BG, Riley P, Rousseaux SAL, Saikatendu KS, Santhakumar V, Schapira M, Scholten C, Todd MH, Vedadi M, Volkamer A, Willson TM
Nat Rev Chem 6(4):287-295 . doi: 10.1038/s41570-022-00363-z
Publication date: July 6, 2022
PMID: 35783295

Multiparameter phenotypic screening for endogenous TFEB and TFE3 translocation identifies novel chemical series modulating lysosome function.

Carling PJ, Ryan BJ, McGuinness W, Kataria S, Humble SW, Milde S, Duce JA, Kapadia N, Zuercher WJ, Davis JB, Di Daniel E, Wade-Martins R
Autophagy . doi: 10.1080/15548627.2022.2095834
Publication date: July 4, 2022
PMID: 35786165

June 2022

Human Diacylglycerol Kinase ε N-Terminal Segment Regulates the Phosphatidylinositol Cycle, Controlling the Rate but Not the Acyl Chain Composition of Its Lipid Intermediates.

Bozelli JC, Yune J, Aulakh SS, Cao Z, Fernandes A, Seitova A, Tong Y, Schreier S, Epand RM
ACS Chem Biol . doi: 10.1021/acschembio.2c00387
Publication date: June 29, 2022
PMID: 35767833

Temozolomide-induced guanine mutations create exploitable vulnerabilities of guanine-rich DNA and RNA regions in drug-resistant gliomas.

Tiek DM, Erdogdu B, Razaghi R, Jin L, Sadowski N, Alamillo-Ferrer C, Hogg JR, Haddad BR, Drewry DH, Wells CI, Pickett JE, Song X, Goenka A, Hu B, Goldlust SA, Zuercher WJ, Pertea M, Timp W, Cheng SY, Riggins RB
Sci Adv 8(25):eabn3471 . doi: 10.1126/sciadv.abn3471
Publication date: June 24, 2022
PMID: 35731869

Chemical biology and pharmacology of histone lysine methylation inhibitors.

Barghout SH, Machado RAC, Barsyte-Lovejoy D
Biochim Biophys Acta Gene Regul Mech 194840 . doi: 10.1016/j.bbagrm.2022.194840
Publication date: June 23, 2022
PMID: 35753676

A Toolbox for the Generation of Chemical Probes for Baculovirus IAP Repeat Containing Proteins.

Schwalm MP, Berger LM, Meuter MN, Vasta JD, Corona CR, Röhm S, Berger BT, Farges F, Beinert SM, Preuss F, Morasch V, Rogov VV, Mathea S, Saxena K, Robers MB, Müller S, Knapp S
Front Cell Dev Biol 10:886537 . doi: 10.3389/fcell.2022.886537
Publication date: June 21, 2022
PMID: 35721509

Host Kinase CSNK2 is a Target for Inhibition of Pathogenic SARS-like β-Coronaviruses.

Yang X, Dickmander RJ, Bayati A, Taft-Benz SA, Smith JL, Wells CI, Madden EA, Brown JW, Lenarcic EM, Yount BL, Chang E, Axtman AD, Baric RS, Heise MT, McPherson PS, Moorman NJ, Willson TM
ACS Chem Biol . doi: 10.1021/acschembio.2c00378
Publication date: June 19, 2022
PMID: 35723434

Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.

Strubel A, Münick P, Chaikuad A, Dreier B, Schaefer J, Gebel J, Osterburg C, Tuppi M, Schäfer B, Knapp S, Plückthun A, Dötsch V
Cell Death Differ . doi: 10.1038/s41418-022-01030-y
Publication date: June 18, 2022
PMID: 35717504

Methylation of the Hippo effector YAP by the methyltransferase SETD7 drives myocardial ischemic injury: a translational study.

Ambrosini S, Montecucco F, Kolijn D, Pedicino D, Akhmedov A, Mohammed SA, Herwig M, Gorica E, Lujza Szabó P, Weber L, Russo G, Vinci R, Matter CM, Liuzzo G, Brown PJ, Rossi FMV, Camici GG, Sciarretta S, Paolo Beltrami A, Crea F, Podesser B, Lüscher TF, Kiss A, Ruschitzka F, Hamdani N, Costantino S, Paneni F
Cardiovasc Res . doi: 10.1093/cvr/cvac102
Publication date: June 16, 2022
PMID: 35709329

Genome-wide translation control analysis of developing human neurons.

Lins ÉM, Oliveira NCM, Reis O, Ferrasa A, Herai R, Muotri AR, Massirer KB, Bengtson MH
Mol Brain 15(1):55 . doi: 10.1186/s13041-022-00940-9
Publication date: June 15, 2022
PMID: 35706057

Structure and activity of human TMPRSS2 protease implicated in SARS-CoV-2 activation.

Fraser BJ, Beldar S, Seitova A, Hutchinson A, Mannar D, Li Y, Kwon D, Tan R, Wilson RP, Leopold K, Subramaniam S, Halabelian L, Arrowsmith CH, Bénard F
Nat Chem Biol . doi: 10.1038/s41589-022-01059-7
Publication date: June 8, 2022
PMID: 35676539

May 2022

Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5-a]pyrimidine-Based Macrocycles.

Kurz CG, Preuss F, Tjaden A, Cusack M, Amrhein JA, Chatterjee D, Mathea S, Berger LM, Berger BT, Krämer A, Weller M, Weiss T, Müller S, Knapp S, Hanke T
J Med Chem . doi: 10.1021/acs.jmedchem.2c00173
Publication date: May 24, 2022
PMID: 35608370

PRMT inhibition induces a viral mimicry response in triple-negative breast cancer.

Wu Q, Nie DY, Ba-Alawi W, Ji Y, Zhang Z, Cruickshank J, Haight J, Ciamponi FE, Chen J, Duan S, Shen Y, Liu J, Marhon SA, Mehdipour P, Szewczyk MM, Dogan-Artun N, Chen W, Zhang LX, Deblois G, Prinos P, Massirer KB, Barsyte-Lovejoy D, Jin J, De Carvalho DD, Haibe-Kains B, Wang X, Cescon DW, Lupien M, Arrowsmith CH
Nat Chem Biol . doi: 10.1038/s41589-022-01024-4
Publication date: May 16, 2022
PMID: 35578032

Calcium/calmodulin-dependent protein kinase kinase 2 regulates hepatic fuel metabolism.

Stork BA, Dean A, Ortiz AR, Saha P, Putluri N, Planas-Silva MD, Mahmud I, Rajapakshe K, Coarfa C, Knapp S, Lorenzi PL, Kemp BE, Turk BE, Scott JW, Means AR, York B
Mol Metab 101513 . doi: 10.1016/j.molmet.2022.101513
Publication date: May 11, 2022
PMID: 35562082

Enabling pseudokinases as potential drug targets.

Preuss F, Chatterjee D, Dederer V, Knapp S, Mathea S
Methods Enzymol 667:663-683 . doi: 10.1016/bs.mie.2022.03.050
Publication date: May 8, 2022
PMID: 35525558

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