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Studies on the inhibition of AmpC and other β-lactamases by cyclic boronates.

Cahill ST, Tyrrell JM, Navratilova IH, Calvopiña K, Robinson SW, Lohans CT, McDonough MA, Cain R, Fishwick CWG, Avison MB, Walsh TR, Schofield CJ, Brem J.

Biochim Biophys Acta Gen Subj. 2019 Apr;1863(4):742-748. doi: 10.1016/j.bbagen.2019.02.004. Epub 2019 Feb 7.


Structure-switching M3L2 Ir(iii) coordination cages with photo-isomerising azo-aromatic linkers.

Oldknow S, Martir DR, Pritchard VE, Blitz MA, Fishwick CWG, Zysman-Colman E, Hardie MJ.

Chem Sci. 2018 Sep 6;9(42):8150-8159. doi: 10.1039/c8sc03499k. eCollection 2018 Nov 14.


CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii.

Lykins JD, Filippova EV, Halavaty AS, Minasov G, Zhou Y, Dubrovska I, Flores KJ, Shuvalova LA, Ruan J, El Bissati K, Dovgin S, Roberts CW, Woods S, Moulton JD, Moulton H, McPhillie MJ, Muench SP, Fishwick CWG, Sabini E, Shanmugam D, Roos DS, McLeod R, Anderson WF, Ngô HM.

Front Cell Infect Microbiol. 2018 Oct 5;8:352. doi: 10.3389/fcimb.2018.00352. eCollection 2018.


X-ray and cryo-EM structures of inhibitor-bound cytochrome bc1 complexes for structure-based drug discovery.

Amporndanai K, Johnson RM, O'Neill PM, Fishwick CWG, Jamson AH, Rawson S, Muench SP, Hasnain SS, Antonyuk SV.

IUCrJ. 2018 Feb 20;5(Pt 2):200-210. doi: 10.1107/S2052252518001616. eCollection 2018 Mar 1.


In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-β-lactamase Inhibitors.

Cain R, Brem J, Zollman D, McDonough MA, Johnson RM, Spencer J, Makena A, Abboud MI, Cahill S, Lee SY, McHugh PJ, Schofield CJ, Fishwick CWG.

J Med Chem. 2018 Feb 8;61(3):1255-1260. doi: 10.1021/acs.jmedchem.7b01728. Epub 2018 Jan 10.


Identification of an Indazole-Based Pharmacophore for the Inhibition of FGFR Kinases Using Fragment-Led de Novo Design.

Turner LD, Summers AJ, Johnson LO, Knowles MA, Fishwick CWG.

ACS Med Chem Lett. 2017 Nov 11;8(12):1264-1268. doi: 10.1021/acsmedchemlett.7b00349. eCollection 2017 Dec 14.


Affimer proteins inhibit immune complex binding to FcγRIIIa with high specificity through competitive and allosteric modes of action.

Robinson JI, Baxter EW, Owen RL, Thomsen M, Tomlinson DC, Waterhouse MP, Win SJ, Nettleship JE, Tiede C, Foster RJ, Owens RJ, Fishwick CWG, Harris SA, Goldman A, McPherson MJ, Morgan AW.

Proc Natl Acad Sci U S A. 2018 Jan 2;115(1):E72-E81. doi: 10.1073/pnas.1707856115. Epub 2017 Dec 15.


Inhibition of D-Ala:D-Ala ligase through a phosphorylated form of the antibiotic D-cycloserine.

Batson S, de Chiara C, Majce V, Lloyd AJ, Gobec S, Rea D, Fülöp V, Thoroughgood CW, Simmons KJ, Dowson CG, Fishwick CWG, de Carvalho LPS, Roper DI.

Nat Commun. 2017 Dec 5;8(1):1939. doi: 10.1038/s41467-017-02118-7.


The Growing Role of Electron Microscopy in Anti-parasitic Drug Discovery.

Johnson RM, Rawson S, McPhillie MJ, Fishwick CWG, Muench SP.

Curr Med Chem. 2018;25(39):5279-5290. doi: 10.2174/0929867324666171109120526. Review.


Structural/mechanistic insights into the efficacy of nonclassical β-lactamase inhibitors against extensively drug resistant Stenotrophomonas maltophilia clinical isolates.

Calvopiña K, Hinchliffe P, Brem J, Heesom KJ, Johnson S, Cain R, Lohans CT, Fishwick CWG, Schofield CJ, Spencer J, Avison MB.

Mol Microbiol. 2017 Nov;106(3):492-504. doi: 10.1111/mmi.13831. Epub 2017 Sep 21.


Interconvertible geometric isomers of Plasmodium falciparum dihydroorotate dehydrogenase inhibitors exhibit multiple binding modes.

McConkey GA, Bedingfield PTP, Burrell DR, Chambers NC, Cunningham F, Prior TJ, Fishwick CWG, Boa AN.

Bioorg Med Chem Lett. 2017 Aug 15;27(16):3878-3882. doi: 10.1016/j.bmcl.2017.06.052. Epub 2017 Jun 21.


The potential use of single-particle electron microscopy as a tool for structure-based inhibitor design.

Rawson S, McPhillie MJ, Johnson RM, Fishwick CWG, Muench SP.

Acta Crystallogr D Struct Biol. 2017 Jun 1;73(Pt 6):534-540. doi: 10.1107/S2059798317004077. Epub 2017 Apr 20.


A chemical genomics approach to drug reprofiling in oncology: Antipsychotic drug risperidone as a potential adenocarcinoma treatment.

Dilly SJ, Clark AJ, Marsh A, Mitchell DA, Cain R, Fishwick CWG, Taylor PC.

Cancer Lett. 2017 May 1;393:16-21. doi: 10.1016/j.canlet.2017.01.042. Epub 2017 Feb 8.


Cyclic Boronates Inhibit All Classes of β-Lactamases.

Cahill ST, Cain R, Wang DY, Lohans CT, Wareham DW, Oswin HP, Mohammed J, Spencer J, Fishwick CW, McDonough MA, Schofield CJ, Brem J.

Antimicrob Agents Chemother. 2017 Mar 24;61(4). pii: e02260-16. doi: 10.1128/AAC.02260-16. Print 2017 Apr.


New Opportunities in the Structure-based Design of Anti-Protozoan Agents.

Gordon JA, Fishwick CW, McPhillie MJ.

Curr Top Med Chem. 2017;17(1):79-90. Review.


Structural basis of metallo-β-lactamase, serine-β-lactamase and penicillin-binding protein inhibition by cyclic boronates.

Brem J, Cain R, Cahill S, McDonough MA, Clifton IJ, Jiménez-Castellanos JC, Avison MB, Spencer J, Fishwick CW, Schofield CJ.

Nat Commun. 2016 Aug 8;7:12406. doi: 10.1038/ncomms12406.


Structure-based identification and characterisation of structurally novel human P2X7 receptor antagonists.

Caseley EA, Muench SP, Fishwick CW, Jiang LH.

Biochem Pharmacol. 2016 Sep 15;116:130-9. doi: 10.1016/j.bcp.2016.07.020. Epub 2016 Jul 29.


Selective Phosphonylation of 5'-Adenosine Monophosphate (5'-AMP) via Pyrophosphite [PPi(III)].

Kaye K, Bryant DE, Marriott KE, Ohara S, Fishwick CW, Kee TP.

Orig Life Evol Biosph. 2016 Nov;46(4):425-434. Epub 2016 May 24.


Natural and synthetic flavonoid modulation of TRPC5 channels.

Naylor J, Minard A, Gaunt HJ, Amer MS, Wilson LA, Migliore M, Cheung SY, Rubaiy HN, Blythe NM, Musialowski KE, Ludlow MJ, Evans WD, Green BL, Yang H, You Y, Li J, Fishwick CW, Muraki K, Beech DJ, Bon RS.

Br J Pharmacol. 2016 Feb;173(3):562-74. doi: 10.1111/bph.13387. Epub 2016 Jan 13.


Identification of a lead like inhibitor of the hepatitis C virus non-structural NS2 autoprotease.

Shaw J, Harris M, Fishwick CW.

Antiviral Res. 2015 Dec;124:54-60. doi: 10.1016/j.antiviral.2015.10.001. Epub 2015 Nov 9.


A facile palladium catalysed 3-component cascade route to functionalised isoquinolinones and isoquinolines.

Grigg R, Elboray EE, Akkarasamiyo S, Chuanopparat N, Dondas HA, Abbas-Temirek HH, Fishwick CW, Aly MF, Kongkathip B, Kongkathip N.

Chem Commun (Camb). 2016 Jan 4;52(1):164-6. doi: 10.1039/c5cc07526b.


Identification of Receptor Tyrosine Kinase Inhibitors Using Cell Surface Biotinylation and Affinity Isolation.

Latham AM, Kankanala J, Fishwick CW, Ponnambalam S.

Methods Mol Biol. 2015;1332:121-31. doi: 10.1007/978-1-4939-2917-7_8.


Erratum: The First Small-Molecule Inhibitors of Members of the Ribonuclease E Family.

Kime L, Vincent HA, Gendoo DM, Jourdan SS, Fishwick CW, Callaghan AJ, McDowall KJ.

Sci Rep. 2015 Jul 13;5:9781. doi: 10.1038/srep09781. No abstract available.


Docking of competitive inhibitors to the P2X7 receptor family reveals key differences responsible for changes in response between rat and human.

Caseley EA, Muench SP, Baldwin SA, Simmons K, Fishwick CW, Jiang LH.

Bioorg Med Chem Lett. 2015 Aug 15;25(16):3164-7. doi: 10.1016/j.bmcl.2015.06.001. Epub 2015 Jun 6.


(±) cis-Bisamido epoxides: A novel series of potent FXIII-A inhibitors.

Avery CA, Pease RJ, Smith K, Boothby M, Buckley HM, Grant PJ, Fishwick CW.

Eur J Med Chem. 2015 Jun 15;98:49-53. doi: 10.1016/j.ejmech.2015.05.019. Epub 2015 May 16.


Refining the chemical toolbox to be fit for educational and practical purpose for drug discovery in the 21st Century.

Lolli M, Narramore S, Fishwick CW, Pors K.

Drug Discov Today. 2015 Aug;20(8):1018-26. doi: 10.1016/j.drudis.2015.04.010. Epub 2015 May 7. Review.


Epoxide based inhibitors of the hepatitis C virus non-structural 2 autoprotease.

Shaw J, Fishwick CW, Harris M.

Antiviral Res. 2015 May;117:20-6. doi: 10.1016/j.antiviral.2015.02.005. Epub 2015 Feb 20.


The first small-molecule inhibitors of members of the ribonuclease E family.

Kime L, Vincent HA, Gendoo DM, Jourdan SS, Fishwick CW, Callaghan AJ, McDowall KJ.

Sci Rep. 2015 Jan 26;5:8028. doi: 10.1038/srep08028. Erratum in: Sci Rep. 2015;5:9781.


In silico design and biological evaluation of a dual specificity kinase inhibitor targeting cell cycle progression and angiogenesis.

Latham AM, Kankanala J, Fearnley GW, Gage MC, Kearney MT, Homer-Vanniasinkam S, Wheatcroft SB, Fishwick CW, Ponnambalam S.

PLoS One. 2014 Nov 13;9(11):e110997. doi: 10.1371/journal.pone.0110997. eCollection 2014.


Pyridine-3-carboxamide-6-yl-ureas as novel inhibitors of bacterial DNA gyrase: structure based design, synthesis, SAR and antimicrobial activity.

Yule IA, Czaplewski LG, Pommier S, Davies DT, Narramore SK, Fishwick CW.

Eur J Med Chem. 2014 Oct 30;86:31-8. doi: 10.1016/j.ejmech.2014.08.025. Epub 2014 Aug 7.


Computational methods to identify new antibacterial targets.

McPhillie MJ, Cain RM, Narramore S, Fishwick CW, Simmons KJ.

Chem Biol Drug Des. 2015 Jan;85(1):22-9. doi: 10.1111/cbdd.12385.


Applications of structure-based design to antibacterial drug discovery.

Cain R, Narramore S, McPhillie M, Simmons K, Fishwick CW.

Bioorg Chem. 2014 Aug;55:69-76. doi: 10.1016/j.bioorg.2014.05.008. Epub 2014 Jun 2. Review.


Molecular mechanism of ligand recognition by membrane transport protein, Mhp1.

Simmons KJ, Jackson SM, Brueckner F, Patching SG, Beckstein O, Ivanova E, Geng T, Weyand S, Drew D, Lanigan J, Sharples DJ, Sansom MS, Iwata S, Fishwick CW, Johnson AP, Cameron AD, Henderson PJ.

EMBO J. 2014 Aug 18;33(16):1831-44. doi: 10.15252/embj.201387557. Epub 2014 Jun 21.


Cyclic dinucleotides bind the C-linker of HCN4 to control channel cAMP responsiveness.

Lolicato M, Bucchi A, Arrigoni C, Zucca S, Nardini M, Schroeder I, Simmons K, Aquila M, DiFrancesco D, Bolognesi M, Schwede F, Kashin D, Fishwick CW, Johnson AP, Thiel G, Moroni A.

Nat Chem Biol. 2014 Jun;10(6):457-62. doi: 10.1038/nchembio.1521. Epub 2014 Apr 28. Erratum in: Nat Chem Biol. 2014 Aug;10(8):692.


Encapsulation of sodium alkyl sulfates by the cyclotriveratrylene-based, [Pd(6)L(8)](12+) stella octangula cage.

Cookson NJ, Henkelis JJ, Ansell RJ, Fishwick CW, Hardie MJ, Fisher J.

Dalton Trans. 2014 Apr 21;43(15):5657-61. doi: 10.1039/c4dt00237g. Epub 2014 Mar 10.


The benzimidazole based drugs show good activity against T. gondii but poor activity against its proposed enoyl reductase enzyme target.

Wilkinson C, McPhillie MJ, Zhou Y, Woods S, Afanador GA, Rawson S, Khaliq F, Prigge ST, Roberts CW, Rice DW, McLeod R, Fishwick CW, Muench SP.

Bioorg Med Chem Lett. 2014 Feb 1;24(3):911-6. doi: 10.1016/j.bmcl.2013.12.066. Epub 2013 Dec 22.


Discrimination of potent inhibitors of Toxoplasma gondii enoyl-acyl carrier protein reductase by a thermal shift assay.

Afanador GA, Muench SP, McPhillie M, Fomovska A, Schön A, Zhou Y, Cheng G, Stec J, Freundlich JS, Shieh HM, Anderson JW, Jacobus DP, Fidock DA, Kozikowski AP, Fishwick CW, Rice DW, Freire E, McLeod R, Prigge ST.

Biochemistry. 2013 Dec 23;52(51):9155-66. doi: 10.1021/bi400945y. Epub 2013 Dec 13.


Discovery of novel FabF ligands inspired by platensimycin by integrating structure-based design with diversity-oriented synthetic accessibility.

Fisher M, Basak R, Kalverda AP, Fishwick CW, Turnbull WB, Nelson A.

Org Biomol Chem. 2014 Jan 21;12(3):486-94. doi: 10.1039/c3ob41975d. Epub 2013 Nov 26.


Adenosine tetraphosphoadenosine drives a continuous ATP-release assay for aminoacyl-tRNA synthetases and other adenylate-forming enzymes.

Lloyd AJ, Potter NJ, Fishwick CW, Roper DI, Dowson CG.

ACS Chem Biol. 2013 Oct 18;8(10):2157-63. doi: 10.1021/cb400248f. Epub 2013 Aug 13.


Assay platform for clinically relevant metallo-β-lactamases.

van Berkel SS, Brem J, Rydzik AM, Salimraj R, Cain R, Verma A, Owens RJ, Fishwick CW, Spencer J, Schofield CJ.

J Med Chem. 2013 Sep 12;56(17):6945-53. doi: 10.1021/jm400769b. Epub 2013 Aug 16.


An in silico structure-based approach to anti-infective drug discovery.

Cunningham F, McPhillie MJ, Johnson AP, Fishwick CW.

Parasitology. 2014 Jan;141(1):17-27. doi: 10.1017/S0031182013000693. Epub 2013 Jun 17. Review.


Discovery of biphenylacetamide-derived inhibitors of BACE1 using de novo structure-based molecular design.

Mok NY, Chadwick J, Kellett KA, Casas-Arce E, Hooper NM, Johnson AP, Fishwick CW.

J Med Chem. 2013 Mar 14;56(5):1843-52. doi: 10.1021/jm301127x. Epub 2013 Feb 22.


The activation peptide cleft exposed by thrombin cleavage of FXIII-A(2) contains a recognition site for the fibrinogen α chain.

Smith KA, Pease RJ, Avery CA, Brown JM, Adamson PJ, Cooke EJ, Neergaard-Petersen S, Cordell PA, Ariëns RA, Fishwick CW, Philippou H, Grant PJ.

Blood. 2013 Mar 14;121(11):2117-26. doi: 10.1182/blood-2012-07-446393. Epub 2013 Jan 9.


A virtual high-throughput screening approach to the discovery of novel inhibitors of the bacterial leucine transporter, LeuT.

Simmons KJ, Gotfryd K, Billesbølle CB, Loland CJ, Gether U, Fishwick CW, Johnson AP.

Mol Membr Biol. 2013 Mar;30(2):184-94. doi: 10.3109/09687688.2012.710341. Epub 2012 Aug 21.


Factors influencing the specificity of inhibitor binding to the human and malaria parasite dihydroorotate dehydrogenases.

Bedingfield PT, Cowen D, Acklam P, Cunningham F, Parsons MR, McConkey GA, Fishwick CW, Johnson AP.

J Med Chem. 2012 Jun 28;55(12):5841-50. doi: 10.1021/jm300157n. Epub 2012 Jun 15.


Identification of selective inhibitors of the potassium channel Kv1.1-1.2((3)) by high-throughput virtual screening and automated patch clamp.

Wacker SJ, Jurkowski W, Simmons KJ, Fishwick CW, Johnson AP, Madge D, Lindahl E, Rolland JF, de Groot BL.

ChemMedChem. 2012 Oct;7(10):1775-83. doi: 10.1002/cmdc.201100600. Epub 2012 Mar 30.


A combinatorial in silico and cellular approach to identify a new class of compounds that target VEGFR2 receptor tyrosine kinase activity and angiogenesis.

Kankanala J, Latham AM, Johnson AP, Homer-Vanniasinkam S, Fishwick CW, Ponnambalam S.

Br J Pharmacol. 2012 May;166(2):737-48. doi: 10.1111/j.1476-5381.2011.01801.x.


Pregnenolone sulphate-independent inhibition of TRPM3 channels by progesterone.

Majeed Y, Tumova S, Green BL, Seymour VA, Woods DM, Agarwal AK, Naylor J, Jiang S, Picton HM, Porter KE, O'Regan DJ, Muraki K, Fishwick CW, Beech DJ.

Cell Calcium. 2012 Jan;51(1):1-11. doi: 10.1016/j.ceca.2011.09.005. Epub 2011 Oct 14.


Structure-based ligand design of novel bacterial RNA polymerase inhibitors.

McPhillie MJ, Trowbridge R, Mariner KR, O'Neill AJ, Johnson AP, Chopra I, Fishwick CW.

ACS Med Chem Lett. 2011 Jul 29;2(10):729-34. doi: 10.1021/ml200087m. eCollection 2011 Oct 13.


Indolinones and anilinophthalazines differentially target VEGF-A- and basic fibroblast growth factor-mediated responses in primary human endothelial cells.

Latham AM, Bruns AF, Kankanala J, Johnson AP, Fishwick CW, Homer-Vanniasinkam S, Ponnambalam S.

Br J Pharmacol. 2012 Jan;165(1):245-59. doi: 10.1111/j.1476-5381.2011.01545.x.

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