Publications

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Displaying 151 - 200 of 2162

2020

September 2020

TargetDB: A target information aggregation tool and tractability predictor
De Cesco S, Davis JB, Brennan PE
PLOS ONE 15:e0232644-e0232644 . doi: 10.1371/journal.pone.0232644
Publication date: September 1, 2020
PMID: 32877430
Structural basis for histone variant H3tK27me3 recognition by PHF1 and PHF19.
Dong C, Nakagawa R, Oyama K, Yamamoto Y, Zhang W, Dong A, Li Y, Yoshimura Y, Kamiya H, Nakayama JI, Ueda J, Min J
Elife 9: . doi: 10.7554/eLife.58675
Publication date: September 1, 2020
PMID: 32869745

August 2020

Inhibition of histone H3K27 demethylases inactivates brachyury (TBXT) and promotes chordoma cell death.
Cottone L, Cribbs AP, Khandelwal G, Wells G, Ligammari L, Philpott M, Tumber A, Lombard P, Hookway ES, Szommer T, Johansson C, Brennan PE, Pillay N, Jenner RG, Oppermann U, Flanagan AM
Cancer Res. . doi: 10.1158/0008-5472.CAN-20-1387
Publication date: August 27, 2020
PMID: 32855205
Aminothiazolones as potent, selective and cell active inhibitors of the PIM kinase family.
Quevedo CE, Bataille CJR, Byrne S, Durbin M, Elkins J, Guillermo A, Jones AM, Knapp S, Nadali A, Walker RG, Wilkinson IVL, Wynne GM, Davies SG, Russell AJ
Bioorg Med Chem 28(22):115724 . doi: 10.1016/j.bmc.2020.115724
Publication date: August 26, 2020
PMID: 33128909
Inhibition of Histone H3K27 Demethylases Inactivates Brachyury (TBXT) and Promotes Chordoma Cell Death
Cottone L, Cribbs AP, Khandelwal G, Wells G, Ligammari L, Philpott M, Tumber A, Lombard P, Hookway ES, Szommer T, Johansson C, Brennan PE, Pillay N, Jenner RG, Oppermann U, Flanagan AM
Cancer Research 80:4540-4551 . doi: 10.1158/0008-5472.can-20-1387
Publication date: August 26, 2020
PMID: 32855205
Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor.
Krämer A, Kurz CG, Berger BT, Celik IE, Tjaden A, Greco FA, Knapp S, Hanke T
Eur J Med Chem 208:112770 . doi: 10.1016/j.ejmech.2020.112770
Publication date: August 23, 2020
PMID: 32883634
GLUT1 inhibition blocks growth of RB1-positive triple negative breast cancer.
Wu Q, Ba-Alawi W, Deblois G, Cruickshank J, Duan S, Lima-Fernandes E, Haight J, Tonekaboni SAM, Fortier AM, Kuasne H, McKee TD, Mahmoud H, Kushida M, Cameron S, Dogan-Artun N, Chen W, Nie Y, Zhang LX, Vellanki RN, Zhou S, Prinos P, Wouters BG, Dirks PB, Done SJ, Park M, Cescon DW, Haibe-Kains B, Lupien M, Arrowsmith CH
Nat Commun 11(1):4205 . doi: 10.1038/s41467-020-18020-8
Publication date: August 21, 2020
PMID: 32826891
Differential occupational risks to healthcare workers from SARS-CoV-2 observed during a prospective observational study
Eyre DW, Lumley SF, O'Donnell D, Campbell M, Sims E, Lawson E, Warren F, James T, Cox S, Howarth A, Doherty G, Hatch SB, Kavanagh J, Chau KK, Fowler PW, Swann J, Volk D, Yang-Turner F, Stoesser N, Matthews PC, Dudareva M, Davies T, Shaw RH, Peto L, Downs LO, Vogt A, Amini A, Young BC, Drennan PG, Mentzer AJ, Skelly DT, Karpe F, Neville MJ, Andersson M, Brent AJ, Jones N, Martins Ferreira L, Christott T, Marsden BD, Hoosdally S, Cornall R, Crook DW, Stuart DI, Screaton G, Watson AJR, Taylor A, Chetwynd A, Grassam-Rowe A, Mighiu AS, Livingstone A, Killen A, Rigler C, Harries C, East C, Lee C, Mason CJB, Holland C, Thompson C, Hennesey C, Savva C, Kim DS, Harris EWA, McGivern EJ, Qian E, Rothwell E, Back F, Kelly G, Watson G, Howgego G, Chase H, Danbury H, Laurenson-Schafer H, Ward HL, Hendron H, Vorley IC, Tol I, Gunnell J, Ward JLF, Drake J, Wilson JD, Morton J, Dequaire J, O'Byrne K, Motohashi K, Harper K, Ravi K, Millar LJ, Peck LJ, Oliver M, English MR, Kumarendran M, Wedlich M, Ambler O, Deal OT, Sweeney O, Cowie P, Naudé RTW, Young R, Freer R, Scott S, Sussmes S, Peters S, Pattenden S, Waite S, Johnson SA, Kourdov S, Santos-Paulo S, Dimitrov S, Kerneis S, Ahmed-Firani T, King TB, Ritter TG, Foord TH, De Toledo Z, Christie T, Gergely B, Axten D, Simons E-J, Nevard H, Philips J, Szczurkowska J, Patel K, Smit K, Warren L, Morgan L, Smith L, Robles M, McKnight M, Luciw M, Gates M, Sande N, Turford R, Ray R, Rughani S, Mitchell T, Bellinger T, Wharton V, Justice A, Jesuthasan G, Wareing S, Huda Mohamad Fadzillah N, Cann K, Kirton R, Sutton C, Salvagno C, DAmato G, Pill G, Butcher L, Rylance-Knight L, Tabirao M, Moroney R, Wright S, Peto TEA, Holthof B, O'Donnell A-M, Ebner D, Conlon CP, Jeffery K, Walker TM
eLife 9:1-37 . doi: 10.7554/elife.60675
Publication date: August 20, 2020
PMID: 32820721
Selective targeting of the αC and DFG-out pocket in p38 MAPK.
Röhm S, Schröder M, Dwyer JE, Widdowson CS, Chaikuad A, Berger BT, Joerger AC, Krämer A, Harbig J, Dauch D, Kudolo M, Laufer S, Bagley MC, Knapp S
Eur J Med Chem 208:112721 . doi: 10.1016/j.ejmech.2020.112721
Publication date: August 20, 2020
PMID: 33035818
Structure of LRRK2 in Parkinson's disease and model for microtubule interaction
Deniston CK, Salogiannis J, Mathea S, Snead DM, Lahiri I, Matyszewski M, Donosa O, Watanabe R, Böhning J, Shiau AK, Knapp S, Villa E, Reck-Peterson SL, Leschziner AE
Nature vol. 588,7837 (2020): 344-349 . doi: 10.1038/s41586-020-2673-2
Publication date: August 19, 2020
PMID: 32814344
Deliberately Losing Control of C-H Activation Processes in the Design of Small Molecule Fragment Arrays Targeting Peroxisomal Metabolism.
Kahn Tareque R, Hassell-Hart S, Krojer T, Bradley A, Velupillai S, Talon R, Fairhead M, Day IJ, Bala K, Felix R, Kemmitt P, Brennan P, von Delft F, Díaz Sáez L, Spencer J, Huber K
ChemMedChem . doi: 10.1002/cmdc.202000543
Publication date: August 18, 2020
PMID: 32812371
A novel screening approach comparing kinase activity of small molecule inhibitors with similar molecular structures and distinct biologic effects in triple-negative breast cancer to identify targetable signaling pathways.
Matossian MD, Burks HE, Elliott S, Hoang VT, Zuercher WJ, Wells C, Drewry DH, Kapadia N, Chang T, Yan T, Windsor GO, Nguyen K, Fang F, Nephew KP, Buechlein A, Rusch DB, Sabol RA, Ucar DA, Zabaleta J, Miele L, Bunnell BA, Collins-Burow BM, Burow ME
Anticancer Drugs 31(8):759-775 . doi: 10.1097/CAD.0000000000000962
Publication date: August 17, 2020
PMID: 32796402
Deliberately Losing Control of C−H Activation Processes in the Design of Small-Molecule-Fragment Arrays Targeting Peroxisomal Metabolism
Khan Tareque R, Hassell-Hart S, Krojer T, Bradley A, Velupillai S, Talon R, Fairhead M, Day IJ, Bala K, Felix R, Kemmitt PD, Brennan P, von Delft F, Díaz Sáez L, Huber K, Spencer J
ChemMedChem . doi: 10.1002/cmdc.202000543
Publication date: August 17, 2020
PMID: 32812371
Potent antiviral activity of novel multi-substituted 4-anilinoquin(az)olines.
Saul S, Pu SY, Zuercher WJ, Einav S, Asquith CRM
Bioorg. Med. Chem. Lett. 30(16):127284 . doi: 10.1016/j.bmcl.2020.127284
Publication date: August 15, 2020
PMID: 32631507
Generation and validation of recombinant antibodies to study human aminoacyl tRNA synthetases.
Preger C, Wigren E, Ossipova E, Marks C, Lengqvist J, Hofström C, Andersson O, Jakobsson PJ, Gräslund S, Persson H
J. Biol. Chem. . doi: 10.1074/jbc.RA120.012893
Publication date: August 14, 2020
PMID: 32817337
Mining Public Domain Data to Develop Selective DYRK1A Inhibitors.
Henderson SH, Sorrell F, Bennett J, Hanley MT, Robinson S, Hopkins Navratilova I, Elkins JM, Ward SE
ACS Med Chem Lett 11(8):1620-1626 . doi: 10.1021/acsmedchemlett.0c00279
Publication date: August 13, 2020
PMID: 32832032
Nucleotide Binding, Evolutionary Insights, and Interaction Partners of the Pseudokinase Unc-51-like Kinase 4.
Preuss F, Chatterjee D, Mathea S, Shrestha S, St-Germain J, Saha M, Kannan N, Raught B, Rottapel R, Knapp S
Structure . doi: 10.1016/j.str.2020.07.016
Publication date: August 13, 2020
PMID: 32814032
DFG-1 residue controls inhibitor binding mode and affinity providing a basis for rational design of kinase inhibitor selectivity.
Schröder M, Bullock AN, Fedorov O, Bracher F, Chaikuad A, Knapp S
J. Med. Chem. . doi: 10.1021/acs.jmedchem.0c00898
Publication date: August 12, 2020
PMID: 32787076
DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity
Schröder M, Bullock AN, Fedorov O, Bracher F, Chaikuad A, Knapp S
Journal of Medicinal Chemistry 63:10224-10234 . doi: 10.1021/acs.jmedchem.0c00898
Publication date: August 11, 2020
PMID: 32787076
Leveraging an Open Science Drug Discovery Model to Develop CNS Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
Smil D, Wong JF, Williams E, Adamson R, Howarth A, McLeod D, Mamai A, Kim S, Wilson B, Kiyota T, Aman A, Owen J, Poda G, Horiuchi K, Kuznetsova E, Ma H, Hamblin JN, Cramp S, Roberts O, Edwards AM, Uehling D, Al-Awar R, Bullock AN, O'Meara J, Isaac M
J. Med. Chem. . doi: 10.1021/acs.jmedchem.0c01199
Publication date: August 11, 2020
PMID: 32787083
Comparative structural analyses and nucleotide-binding characterization of the four KH domains of FUBP1.
Ni X, Knapp S, Chaikuad A
Sci Rep 10(1):13459 . doi: 10.1038/s41598-020-69832-z
Publication date: August 10, 2020
PMID: 32778776
LOTUS domain is a novel class of G-rich and G-quadruplex RNA binding domain.
Ding D, Wei C, Dong K, Liu J, Stanton A, Xu C, Min J, Hu J, Chen C
Nucleic Acids Res. . doi: 10.1093/nar/gkaa652
Publication date: August 7, 2020
PMID: 32766792
Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Schröder M, Tan L, Wang J, Liang Y, Gray NS, Knapp S, Chaikuad A
Cell Chem Biol . doi: 10.1016/j.chembiol.2020.07.014
Publication date: August 4, 2020
PMID: 32783966

July 2020

Synergistic drug combinations and machine learning for drug repurposing in chordoma.
Anderson E, Havener TM, Zorn KM, Foil DH, Lane TR, Capuzzi SJ, Morris D, Hickey AJ, Drewry DH, Ekins S
Sci Rep 10(1):12982 . doi: 10.1038/s41598-020-70026-w
Publication date: July 31, 2020
PMID: 32737414
The SNM1A DNA repair nuclease.
Baddock HT, Yosaatmadja Y, Newman JA, Schofield CJ, Gileadi O, McHugh PJ
DNA Repair (Amst.) 95:102941 . doi: 10.1016/j.dnarep.2020.102941
Publication date: July 31, 2020
PMID: 32866775
Early-infantile onset epilepsy and developmental delay caused by bi-allelic GAD1 variants.
Neuray C, Maroofian R, Scala M, Sultan T, Pai GS, Mojarrad M, El Khashab H, deHoll L, Yue W, Alsaif HS, Zanetti MN, Bello O, Person R, Eslahi A, Khazaei Z, Feizabadi MH, Efthymiou S, El-Bassyouni HT, Soliman DR, Tekes S, Ozer L, Baltaci V, Khan S, Beetz C, Amr KS, Salpietro V, Jamshidi Y, Alkuraya FS, Houlden H
Brain . doi: 10.1093/brain/awaa178
Publication date: July 23, 2020
PMID: 32705143
Dataset Augmentation Allows Deep Learning-Based Virtual Screening To Better Generalize To Unseen Target Classes, And Highlight Important Binding Interactions.
Scantlebury J, Brown N, von Delft F, Deane CM
J Chem Inf Model . doi: 10.1021/acs.jcim.0c00263
Publication date: July 23, 2020
PMID: 32701288
Selective Peptidomimetic Inhibitors of NTMT1/2: Rational design, synthesis, characterization, and crystallographic studies.
Mackie BD, Chen D, Dong G, Dong C, Parker H, Tooley C, Noinaj N, Min J, Huang R
J. Med. Chem. . doi: 10.1021/acs.jmedchem.0c00689
Publication date: July 20, 2020
PMID: 32689795
Naturally occurring cobalamin (B12) analogs can function as cofactors for human methylmalonyl-CoA mutase.
Sokolovskaya OM, Plessl T, Bailey H, Mackinnon S, Baumgartner MR, Yue WW, Froese DS, Taga ME
Biochimie . doi: 10.1016/j.biochi.2020.06.014
Publication date: July 10, 2020
PMID: 32659443
Crystal structure and interaction studies of human DHTKD1 provide insight into a mitochondrial megacomplex in lysine catabolism.
Bezerra GA, Foster WR, Bailey HJ, Hicks KG, Sauer SW, Dimitrov B, McCorvie TJ, Okun JG, Rutter J, Kölker S, Yue WW
IUCrJ 7(Pt 4):693-706 . doi: 10.1107/S205225252000696X
Publication date: July 1, 2020
PMID: 32695416
Alternative splicing and allosteric regulation modulate the chromatin binding of UHRF1.
Tauber M, Kreuz S, Lemak A, Mandal P, Yerkesh Z, Veluchamy A, Al-Gashgari B, Aljahani A, Cortés-Medina LV, Azhibek D, Fan L, Ong MS, Duan S, Houliston S, Arrowsmith CH, Fischle W
Nucleic Acids Res. . doi: 10.1093/nar/gkaa520
Publication date: July 1, 2020
PMID: 32609811
Probing the Plasticity in the Active Site of Protein N-terminal Methyltransferase 1 Using Bisubstrate Analogs.
Chen D, Dong C, Dong G, Srinivasan K, Min J, Noinaj N, Huang R
J. Med. Chem. . doi: 10.1021/acs.jmedchem.0c00770
Publication date: July 1, 2020
PMID: 32605369

June 2020

STAG1 vulnerabilities for exploiting cohesin synthetic lethality in STAG2-deficient cancers
van der Lelij P, Newman JA, Lieb S, Jude J, Katis V, Hoffmann T, Hinterndorfer M, Bader G, Kraut N, Pearson MA, Peters JM, Zuber J, Gileadi O, Petronczki M
Life science alliance 3:- . doi: 10.26508/lsa.202000725
Publication date: June 30, 2020
PMID: 32467316
Crowdsourcing drug discovery for pandemics
Chodera J, Lee AA, London N, von Delft F
Nature Chemistry 12:581- . doi: 10.1038/s41557-020-0496-2
Publication date: June 30, 2020
PMID: 32555379
Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Zhang X, Zegar T, Weiser T, Hamdan FH, Berger BT, Lucas R, Balourdas DI, Ladigan S, Cheung PF, Liffers ST, Trajkovic-Arsic M, Scheffler B, Joerger AC, Hahn SA, Johnsen SA, Knapp S, Siveke JT
Int. J. Cancer . doi: 10.1002/ijc.33137
Publication date: June 29, 2020
PMID: 32599645
Identifying the target of an antiparasitic compound in Toxoplasma using thermal proteome profiling.
Herneisen AL, Sidik SM, Markus BM, Drewry DH, Zuercher WJ, Lourido S
ACS Chem. Biol. . doi: 10.1021/acschembio.0c00369
Publication date: June 29, 2020
PMID: 32597628
Hepatitis B virus resistance to tenofovir: fact or fiction? A systematic literature review and structural analysis of drug resistance mechanisms
Mokaya J, McNaughton AL, Bester PA, Goedhals D, Barnes E, Marsden BD, Matthews PC
Wellcome Open Research 5:151-151 . doi: 10.12688/wellcomeopenres.15992.1
Publication date: June 28, 2020
PMID:
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-7.
Gütschow M, Eynde JJV, Jampilek J, Kang C, Mangoni AA, Fossa P, Karaman R, Trabocchi A, Scott PJH, Reynisson J, Rapposelli S, Galdiero S, Winum JY, Brullo C, Prokai-Tatrai K, Sharma AK, Schapira M, Azuma YT, Cerchia L, Spetea M, Torri G, Collina S, Geronikaki A, García-Sosa AT, Vasconcelos MH, Sousa ME, Kosalec I, Tuccinardi T, Duarte IF, Salvador JAR, Bertinaria M, Pellecchia M, Amato J, Rastelli G, Gomes PAC, Guedes RC, Sabatier JM, Estévez-Braun A, Pagano B, Mangani S, Ragno R, Kokotos G, Brindisi M, González FV, Borges F, Miloso M, Rautio J, Muñoz-Torrero D
Molecules 25(13): . doi: 10.3390/molecules25132968
Publication date: June 28, 2020
PMID: 32605268
Identification of a PGXPP degron motif in dishevelled and structural basis for its binding to the E3 ligase KLHL12.
Chen Z, Wasney GA, Picaud S, Filippakopoulos P, Vedadi M, D'Angiolella V, Bullock AN
Open Biol 10(6):200041 . doi: 10.1098/rsob.200041
Publication date: June 24, 2020
PMID: 32574548
Structural Insights into Pseudokinase Domains of Receptor Tyrosine Kinases.
Sheetz JB, Mathea S, Karvonen H, Malhotra K, Chatterjee D, Niininen W, Perttilä R, Preuss F, Suresh K, Stayrook SE, Tsutsui Y, Radhakrishnan R, Ungureanu D, Knapp S, Lemmon MA
Mol. Cell . doi: 10.1016/j.molcel.2020.06.018
Publication date: June 24, 2020
PMID: 32619402
Identification of a PGXPP degron motif in dishevelled and structural basis for its binding to the E3 ligase KLHL12
Chen Z, Wasney GA, Picaud S, Filippakopoulos P, Vedadi M, D'Angiolella V, Bullock AN
Open Biol 10(6):200041 . doi: 10.1098/rsob.200041
Publication date: June 24, 2020
PMID: 32574548
Crowdsourcing drug discovery for pandemics.
Chodera J, Lee AA, London N, von Delft F
Nat Chem . doi: 10.1038/s41557-020-0496-2
Publication date: June 18, 2020
PMID: 32555379
Epigenetic switch-induced viral mimicry evasion in chemotherapy resistant breast cancer.
Deblois G, Madani Tonekaboni SA, Grillo G, Martinez C, Kao YI, Tai F, Ettayebi I, Fortier AM, Savage P, Fedor AN, Liu X, Guilhamon P, Lima-Fernandes E, Murison A, Kuasne H, Ba-Alawi W, Cescon DW, Arrowsmith CH, De Carvalho DD, Haibe-Kains B, Locasale JW, Park M, Lupien M
Cancer Discov . doi: 10.1158/2159-8290.CD-19-1493
Publication date: June 16, 2020
PMID: 32546577
Backbone resonance assignments of the catalytic and regulatory domains of Ca2+/calmodulin-dependent protein kinase 1D.
Tong MHG, Jeeves M, Rajesh S, Ludwig C, Lenoir M, Kumar J, McClelland DM, Berditchevski F, Hubbard JA, Kenyon C, Butterworth S, Knapp S, Overduin M
Biomol NMR Assign . doi: 10.1007/s12104-020-09950-x
Publication date: June 13, 2020
PMID: 32535836
Tuning transcription factor availability through acetylation-mediated genomic redistribution
GODING C
Molecular Cell 79:472-487.e10 . doi: 10.1016/j.molcel.2020.05.025
Publication date: June 10, 2020
PMID: 32531202
Recognition of nonproline N-terminal residues by the Pro/N-degron pathway.
Dong C, Chen SJ, Melnykov A, Weirich S, Sun K, Jeltsch A, Varshavsky A, Min J
Proc. Natl. Acad. Sci. U.S.A. . doi: 10.1073/pnas.2007085117
Publication date: June 8, 2020
PMID: 32513738
Tuning Transcription Factor Availability through Acetylation-Mediated Genomic Redistribution.
Louphrasitthiphol P, Siddaway R, Loffreda A, Pogenberg V, Friedrichsen H, Schepsky A, Zeng Z, Lu M, Strub T, Freter R, Lisle R, Suer E, Thomas B, Schuster-Böckler B, Filippakopoulos P, Middleton M, Lu X, Patton EE, Davidson I, Lambert JP, Wilmanns M, Steingrímsson E, Mazza D, Goding CR
Mol. Cell . doi: 10.1016/j.molcel.2020.05.025
Publication date: June 4, 2020
PMID: 32531202
Human aminolevulinate synthase structure reveals a eukaryotic-specific autoinhibitory loop regulating substrate binding and product release.
Bailey HJ, Bezerra GA, Marcero JR, Padhi S, Foster WR, Rembeza E, Roy A, Bishop DF, Desnick RJ, Bulusu G, Dailey HA, Yue WW
Nat Commun 11(1):2813 . doi: 10.1038/s41467-020-16586-x
Publication date: June 4, 2020
PMID: 32499479
Human aminolevulinate synthase structure reveals a eukaryotic-specific autoinhibitory loop regulating substrate binding and product release
Bailey HJ, Bezerra GA, Marcero JR, Padhi S, Foster WR, Rembeza E, Roy A, Bishop DF, Desnick RJ, Bulusu G, Dailey HA, Yue WW
Nature Communications 11:2813- . doi: 10.1038/s41467-020-16586-x
Publication date: June 3, 2020
PMID: 32499479
Quantifying CDK inhibitor selectivity in live cells.
Wells CI, Vasta JD, Corona CR, Wilkinson J, Zimprich CA, Ingold MR, Pickett JE, Drewry DH, Pugh KM, Schwinn MK, Hwang BB, Zegzouti H, Huber KVM, Cong M, Meisenheimer PL, Willson TM, Robers MB
Nat Commun 11(1):2743 . doi: 10.1038/s41467-020-16559-0
Publication date: June 2, 2020
PMID: 32488087

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