Research Output 1977 2019

2019

6-Phenylpyrimidin-4-ones as Positive Allosteric Modulators at the M1 mAChR: The Determinants of Allosteric Activity

Jorg, M. T., van der Westhuizen, E. T., Khajehali, E., Burger, W. A. C., White, J., Choy, K. H. C., Tobin, A. B., Sexton, P. M., Valant, C., Capuano, B., Christopoulos, A. & Scammells, P. J., 20 Mar 2019, In : ACS Chemical Neuroscience. 10, 3, p. 1099-1114 16 p.

Research output: Contribution to journalArticleResearchpeer-review

A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor α agonists

Patil, R., Mohanty, B., Liu, B., Chandrashekaran, I. R., Headey, S. J., Williams, M. L., Clements, C. S., Ilyichova, O., Doak, B. C., Genissel, P., Weaver, R., Vuillard, L., Halls, M. L., Porter, C. J. H. & Scanlon, M. J., 8 Mar 2019, In : Journal of Biological Chemistry. 294, 10, p. 3720-3734 15 p.

Research output: Contribution to journalArticleResearchpeer-review

A Nonionic Polyethylene Oxide (PEO) Surfactant Model: Experimental and Molecular Dynamics Studies of Kolliphor EL

Suys, E. J. A., Warren, D. B., Pham, A. C., Nowell, C. J., Clulow, A. J., Benameur, H., Porter, C. J. H., Pouton, C. W. & Chalmers, D. K., 1 Jan 2019, In : Journal of Pharmaceutical Sciences. 108, 1, p. 193-204 12 p.

Research output: Contribution to journalArticleResearchpeer-review

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Contemporary Anti-Ebola Drug Discovery Approaches and Platforms

Schneider-Futschik, E. K., Hoyer, D., Khromykh, A. A., Baell, J. B., Marsh, G. A., Baker, M. A., Li, J. & Velkov, T., 1 Nov 2019, In : ACS Infectious Diseases. 5, 1, p. 35-48 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Hydroxamic Acid Inhibitors Provide Cross-Species Inhibition of Plasmodium M1 and M17 Aminopeptidases

Vinh, N. B., Drinkwater, N., Malcolm, T. R., Kassiou, M., Lucantoni, L., Grin, P. M., Butler, G. S., Duffy, S., Overall, C. M., Avery, V. M., Scammells, P. J. & McGowan, S., 24 Jan 2019, In : Journal of Medicinal Chemistry. 62, 2, p. 622-640 19 p.

Research output: Contribution to journalArticleResearchpeer-review

Identification of the Binding Site of Apical Membrane Antigen 1 (AMA1) Inhibitors Using a Paramagnetic Probe

Akter, M., Drinkwater, N., Devine, S. M., Drew, S. C., Krishnarjuna, B., Debono, C. O., Wang, G., Scanlon, M. J., Scammells, P. J., McGowan, S., MacRaild, C. A. & Norton, R. S., 5 Mar 2019, In : ChemMedChem. 14, 5, p. 603-612 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Novel 1-Methyl-1 H-pyrazole-5-carboxamide Derivatives with Potent Anthelmintic Activity

Le, T. G., Kundu, A., Ghoshal, A., Nguyen, N. H., Preston, S., Jiao, Y., Ruan, B., Xue, L., Huang, F., Keiser, J., Hofmann, A., Chang, B. C. H., Garcia-Bustos, J., Wells, T. N. C., Palmer, M. J., Jabbar, A., Gasser, R. B. & Baell, J. B., 11 Apr 2019, In : Journal of Medicinal Chemistry. 62, 7, p. 3367-3380 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Novel RU486 (mifepristone) analogues with increased activity against Venezuelan Equine Encephalitis Virus but reduced progesterone receptor antagonistic activity

DeBono, A., Thomas, D. R., Lundberg, L., Pinkham, C., Cao, Y., Graham, J. D., Clarke, C. L., Wagstaff, K. M., Shechter, S., Kehn-Hall, K. & Jans, D. A., 22 Feb 2019, In : Scientific Reports. 9, 1, 19 p., 2634.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
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Singlet molecular oxygen regulates vascular tone and blood pressure in inflammation

Stanley, C. P., Maghzal, G. J., Ayer, A., Talib, J., Giltrap, A. M., Shengule, S., Wolhuter, K., Wang, Y., Chadha, P., Suarna, C., Prysyazhna, O., Scotcher, J., Dunn, L. L., Prado, F. M., Nguyen, N., Odiba, J. O., Baell, J. B., Stasch, J. P., Yamamoto, Y., Di Mascio, P. & 3 othersEaton, P., Payne, R. J. & Stocker, R., 28 Feb 2019, In : Nature. 566, 7745, p. 548-552 5 p.

Research output: Contribution to journalLetterResearchpeer-review

Open Access
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2018

1,2,4-Oxadiazole antimicrobials act synergistically with daptomycin and display rapid kill kinetics against MDR Enterococcus faecium

Carter, G. P., Harjani, J. R., Li, L., Pitcher, N. P., Nong, Y., Riley, T. V., Williamson, D. A., Stinear, T. P., Baell, J. B. & Howden, B. P., 1 Jun 2018, In : Journal of Antimicrobial Chemotherapy. 73, 6, p. 1562-1569 8 p.

Research output: Contribution to journalArticleResearchpeer-review

8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase

Dennis, M. L., Lee, M. D., Harjani, J. R., Ahmed, M., Debono, A. J., Pitcher, N. P., Wang, Z-C., Chhabra, S., Barlow, N., Rahmani, R., Cleary, B., Dolezal, O., Hattarki, M., Aurelio, L., Shonberg, J., Graham, B., Peat, T. S., Baell, J. B. & Swarbrick, J. D., 6 Feb 2018, In : Chemistry - A European Journal. 24, 8, p. 1922-1930 9 p.

Research output: Contribution to journalArticleResearchpeer-review

A Cyclic Peptide Inhibitor of the iNOS-SPSB Protein-Protein Interaction as a Potential Anti-Infective Agent

Sadek, M. M., Barlow, N., Leung, E. W. W., Williams-Noonan, B. J., Yap, B. K., Shariff, F. M., Caradoc-Davies, T. T., Nicholson, S. E., Chalmers, D. K., Thompson, P. E., Law, R. H. P. & Norton, R. S., 19 Oct 2018, In : ACS Chemical Biology. 13, 10, p. 2930-2938 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Applications in Materials Science

Le, T. C. & Winkler, D. A., Apr 2018, Applied Chemoinformatics: Achievements and Future Opportunities. Engel, T. & Gasteiger, J. (eds.). Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, p. 547-569 23 p.

Research output: Chapter in Book/Report/Conference proceedingChapter (Book)Otherpeer-review

Assay Guidance Manual: Quantitative Biology and Pharmacology in Preclinical Drug Discovery

Coussens, N. P., Sittampalam, G. S., Guha, R., Brimacombe, K., Grossman, A., Chung, T. D. Y., Weidner, J. R., Riss, T., Trask, O. J., Auld, D., Dahlin, J. L., Devanaryan, V., Foley, T. L., McGee, J., Kahl, S. D., Kales, S. C., Arkin, M., Baell, J., Bejcek, B., Gal-Edd, N. & 25 othersGlicksman, M., Haas, J. V., Iversen, P. W., Hoeppner, M., Lathrop, S., Sayers, E., Liu, H., Trawick, B., McVey, J., Lemmon, V. P., Li, Z., McManus, O., Minor, L., Napper, A., Wildey, M. J., Pacifici, R., Chin, W. W., Xia, M., Xu, X., Lal-Nag, M., Hall, M. D., Michael, S., Inglese, J., Simeonov, A. & Austin, C. P., 1 Sep 2018, In : Clinical and Translational Science. 11, 5, p. 461-470 10 p.

Research output: Contribution to journalArticleOtherpeer-review

Open Access
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A Structure-Activity Relationship Study of Bitopic N 6-Substituted Adenosine Derivatives as Biased Adenosine A1 Receptor Agonists

Aurelio, L., Baltos, J. A., Ford, L., Nguyen, A. T. N., Jörg, M., Devine, S. M., Valant, C., White, P. J., Christopoulos, A., May, L. T. & Scammells, P. J., 8 Mar 2018, In : Journal of Medicinal Chemistry. 61, 5, p. 2087-2103 17 p.

Research output: Contribution to journalArticleResearchpeer-review

A Thieno[2,3-d]pyrimidine Scaffold is a Novel Negative Allosteric Modulator of the Dopamine D2 Receptor

Fyfe, T. J., Zarzycka, B., Lim, H. D., Kellam, B., Mistry, S. N., Katrich, V., Scammells, P. J., Lane, J. R. & Capuano, B., 2018, (Accepted/In press) In : Journal of Medicinal Chemistry. 82 p.

Research output: Contribution to journalArticleResearchpeer-review

Broad activity of diphenyleneiodonium analogues against Mycobacterium tuberculosis, malaria parasites and bacterial pathogens

Nguyen, N., Wilson, D. W., Nagalingam, G., Triccas, J. A., Schneider, E. K., Li, J., Velkov, T. & Baell, J., 25 Mar 2018, In : European Journal of Medicinal Chemistry. 148, p. 507-518 12 p.

Research output: Contribution to journalArticleResearchpeer-review

Characterisation of peptide interactions that regulate PKCε activation

Chandrashekaran, I. R., Norton, R. S. & Schmitz-Peiffer, C., 1 Jan 2018, In : FEBS Letters. 592, 2, p. 179-189 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Corrigendum to “Structure, folding and stability of a minimal homologue from Anemonia sulcata of the sea anemone potassium channel blocker ShK” [Peptides 99 (2018) 169–178](S0196978117303054)(10.1016/j.peptides.2017.10.001)

Krishnarjuna, B., MacRaild, C. A., Sunanda, P., Morales, R. A. V., Peigneur, S., Macrander, J., Yu, H. H., Daly, M., Raghothama, S., Dhawan, V., Chauhan, S., Tytgat, J., Pennington, M. W. & Norton, R. S., 1 Mar 2018, In : Peptides. 101, 1 p.

Research output: Contribution to journalComment / DebateOtherpeer-review

Cyclic Hexapeptide Mimics of the LEDGF Integrase Recognition Loop in Complex with HIV-1 Integrase

Northfield, S. E., Wielens, J., Headey, S. J., Williams-Noonan, B. J., Mulcair, M., Scanlon, M., Parker, M. W., Thompson, P. E. & Chalmers, D. K., 10 Aug 2018, In : ChemMedChem. 13, 15, p. 1555-1565 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Decoding the Rich Biological Properties of Noble Gases: How Well Can We Predict Noble Gas Binding to Diverse Proteins?

Winkler, D. A., Katz, I., Farjot, G., Warden, A. C. & Thornton, A. W., 19 Sep 2018, In : ChemMedChem. 13, 18, p. 1931-1938 8 p.

Research output: Contribution to journalArticleResearchpeer-review

Deep and Shallow Neural Networks

Winkler, D. A., 2018, Chemoinformatics: Basic Concepts and Methods. Gasteiger, J. & Engel, T. (eds.). Weinheim Germany: Wiley-VCH Verlag GmbH & Co. KGaA, p. 494-504 11 p.

Research output: Chapter in Book/Report/Conference proceedingChapter (Book)Otherpeer-review

Distinguishing Chemically Similar Polyamide Materials with ToF-SIMS Using Self-Organizing Maps and a Universal Data Matrix

Madiona, R. M. T., Bamford, S. E., Winkler, D. A., Muir, B. W. & Pigram, P. J., 6 Nov 2018, In : Analytical Chemistry. 90, 21, p. 12475-12484 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Enhancing the Oral Absorption of Kinase Inhibitors Using Lipophilic Salts and Lipid-Based Formulations

Williams, H. D., Ford, L., Han, S., Tangso, K. J., Lim, S., Shackleford, D. M., Vodak, D. T., Benameur, H., Pouton, C. W., Scammells, P. J. & Porter, C. J. H., 1 Jan 2018, In : Molecular Pharmaceutics. 15, 12, p. 5678−5696 19 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
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Fatty Acid-Binding Protein 5 Mediates the Uptake of Fatty Acids, but not Drugs, Into Human Brain Endothelial Cells

Lee, G. S., Pan, Y., Scanlon, M. J., Porter, C. J. H. & Nicolazzo, J. A., Apr 2018, In : Journal of Pharmaceutical Sciences. 107, 4, p. 1185-1193 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Fluorescently Labeled Morphine Derivatives for Bioimaging Studies

Lam, R., Gondin, A. B., Canals, M., Kellam, B., Briddon, S. J., Graham, B. & Scammells, P. J., 8 Feb 2018, In : Journal of Medicinal Chemistry. 61, 3, p. 1316-1329 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Free Energy Methods in Drug Design: Prospects of "Alchemical Perturbation" in Medicinal Chemistry

Williams-Noonan, B. J., Yuriev, E. & Chalmers, D. K., 8 Feb 2018, In : Journal of Medicinal Chemistry. 61, 3, p. 638-649 12 p.

Research output: Contribution to journalReview ArticleResearchpeer-review

Genetically encoded amino acids with tert-butyl and trimethylsilyl groups for site-selective studies of proteins by NMR spectroscopy

Loh, C. T., Adams, L. A., Graham, B. & Otting, G., 1 Aug 2018, In : Journal of Biomolecular NMR. 71, 4, p. 287-293 7 p.

Research output: Contribution to journalArticleResearchpeer-review

High-Throughput Assessment and Modeling of a Polymer Library Regulating Human Dental Pulp-Derived Stem Cell Behavior

Rasi Ghaemi, S., Delalat, B., Gronthos, S., Alexander, M. R., Winkler, D. A., Hook, A. L. & Voelcker, N. H., 14 Nov 2018, In : ACS Applied Materials and Interfaces. 10, 45, p. 38739-38748 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Identification of novel antivirals inhibiting recognition of Venezuelan equine encephalitis virus capsid protein by the Importin α/β1 heterodimer through high-throughput screening

Thomas, D. R., Lundberg, L., Pinkham, C., Shechter, S., DeBono, A., Baell, J., Wagstaff, K. M., Hick, C. A., Kehn-Hall, K. & Jans, D. A., 1 Mar 2018, In : Antiviral Research. 151, p. 8-19 12 p.

Research output: Contribution to journalArticleResearchpeer-review

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Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs beyond the Rule of 5

Rossi Sebastiano, M., Doak, B. C., Backlund, M., Poongavanam, V., Over, B., Ermondi, G., Caron, G., Matsson, P. & Kihlberg, J., 10 May 2018, In : Journal of Medicinal Chemistry. 61, 9, p. 4189-4202 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens

Totsika, M., Vagenas, D., Paxman, J. J., Wang, G., Dhouib, R., Sharma, P., Martin, J. L., Scanlon, M. J. & Heras, B., 1 Sep 2018, In : Antioxidants and Redox Signaling. 29, 7, p. 653-666 14 p.

Research output: Contribution to journalArticleResearchpeer-review

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Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth

Baell, J. B., Leaver, D. J., Hermans, S. J., Kelly, G. L., Brennan, M. S., Downer, N. L., Nguyen, N., Wichmann, J., McRae, H. M., Yang, Y., Cleary, B., Lagiakos, H. R., Mieruszynski, S., Pacini, G., Vanyai, H. K., Bergamasco, M. I., May, R. E., Davey, B. K., Morgan, K. J., Sealey, A. J. & 32 othersWang, B., Zamudio, N., Wilcox, S., Garnham, A. L., Sheikh, B. N., Aubrey, B. J., Doggett, K., Chung, M. C., de Silva, M., Bentley, J., Pilling, P., Hattarki, M., Dolezal, O., Dennis, M. L., Falk, H., Ren, B., Charman, S. A., White, K. L., Rautela, J., Newbold, A., Hawkins, E. D., Johnstone, R. W., Huntington, N. D., Peat, T. S., Heath, J. K., Strasser, A., Parker, M. W., Smyth, G. K., Street, I. P., Monahan, B. J., Voss, A. K. & Thomas, T., 9 Aug 2018, In : Nature. 560, 7717, p. 253-257 5 p.

Research output: Contribution to journalLetterResearchpeer-review

Open Access
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Lanthanide complexes for luminescence-based sensing of low molecular weight analytes

Aulsebrook, M. L., Graham, B., Grace, M. R. & Tuck, K. L., 2018, (Accepted/In press) In : Coordination Chemistry Reviews. 30 p.

Research output: Contribution to journalArticleResearchpeer-review

Methionine ameliorates polymyxin-induced nephrotoxicity by attenuating cellular oxidative stress

Azad, M. A. K., Sivanesan, S., Wang, J., Chen, K., Nation, R. L., Thompson, P. E., Roberts, K. D., Velkov, T. & Li, J., 1 Jan 2018, In : Antimicrobial Agents and Chemotherapy. 62, 1, 9 p., e01254.

Research output: Contribution to journalArticleResearchpeer-review

Modified Gold Nanoparticles for the Temperature-Dependent Colorimetric Detection of Mercury and Methylmercury

Aulsebrook, M. L., Watkins, E., Grace, M. R., Graham, B. & Tuck, K. L., 21 Feb 2018, In : ChemistrySelect. 3, 7, p. 2088-2091 4 p.

Research output: Contribution to journalArticleResearchpeer-review

Molecular dissection of an inhibitor targeting the HIV integrase dependent preintegration complex nuclear import

Wagstaff, K. M., Headey, S., Telwatte, S., Tyssen, D., Hearps, A. C., Thomas, D. R., Tachedjian, G. & Jans, D. A., 1 Jan 2018, (Accepted/In press) In : Cellular Microbiology. 13 p., e12953.

Research output: Contribution to journalArticleResearchpeer-review

Multivariate analysis of ToF-SIMS data using mass segmented peak lists

Madiona, R., Welch, N. G., Russell, S., Winkler, D., Scoble, J. A., Muir, B. W. & Pigram, P. J., 1 Jul 2018, In : Surface and Interface Analysis. 50, 7, p. 713-728 16 p.

Research output: Contribution to journalArticleResearchpeer-review

Novel agrochemical conjugates with self-assembling behaviour

Liu, Q., Graham, B., Hawley, A., Dong, Y. D. & Boyd, B. J., 15 Feb 2018, In : Journal of Colloid and Interface Science. 512, p. 369-378 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Opening the black box of neural networks: methods for interpreting neural network models in clinical applications

Zhang, Z., Beck, M. W., Winkler, D. A., Huang, B., Sibanda, W., Goyal, H. & AME Big-Data Clinical Trial Collaborative Group, 2018, In : Annals of Translational Medicine. 6, 11, p. 1-11 11 p., 216.

Research output: Contribution to journalReview ArticleResearchpeer-review

Open Access
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Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space

Poongavanam, V., Doak, B. C. & Kihlberg, J., 1 Jun 2018, In : Current Opinion in Chemical Biology. 44, p. 23-29 7 p.

Research output: Contribution to journalReview ArticleResearchpeer-review

Peptide toxin structure and function by NMR

Norton, R. S., 13 Jun 2018, Modern Magnetic Resonance. Webb, G. A. (ed.). Cham Switzerland: Springer, p. 2018-2097 18 p.

Research output: Chapter in Book/Report/Conference proceedingChapter (Book)Researchpeer-review

Photoswitchable Molecules in Long-Wavelength Light-Responsive Drug Delivery: From Molecular Design to Applications

Jia, S., Fong, W. K., Graham, B. & Boyd, B. J., 8 May 2018, In : Chemistry of Materials. 30, 9, p. 2873-2887 15 p.

Research output: Contribution to journalReview ArticleResearchpeer-review

Prediction of Broad-Spectrum Pathogen Attachment to Coating Materials for Biomedical Devices

Mikulskis, P., Hook, A., Dundas, A. A., Irvine, D., Sanni, O., Anderson, D., Langer, R., Alexander, M. R., Williams, P. & Winkler, D. A., 10 Jan 2018, In : ACS Applied Materials and Interfaces. 10, 1, p. 139-149 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Production, biophysical characterization and initial crystallization studies of the N- and C-terminal domains of DsbD, an essential enzyme in Neisseria meningitidis

Smith, R. P., Whitten, A. E., Paxman, J. J., Kahler, C. M., Scanlon, M. J. & Heras, B., 1 Jan 2018, In : Acta Crystallographica. Section F: Structural Biology Communications. 74, 1, p. 31-38 8 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
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Protease-activated receptor-2 in endosomes signals persistent pain of irritable bowel syndrome

Jimenez-Vargas, N. N., Pattison, L. A., Zhao, P., Lieu, T., Latorre, R., Jensen, D. D., Castro, J., Aurelio, L., Le, G. T., Flynn, B., Herenbrink, C. K., Yeatman, H. R., Edgington-Mitchell, L., Porter, C. J. H., Halls, M. L., Canals, M., Veldhuis, N. A., Poole, D. P., McLean, P., Hicks, G. A. & 7 othersScheff, N., Chen, E., Bhattacharya, A., Schmidt, B. L., Brierley, S. M., Vanner, S. J. & Bunnett, N. W., 31 Jul 2018, In : Proceedings of the National Academy of Sciences of the United States of America. 115, 31, p. E7438-E7447 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
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