Search
Results: 38
Molecular subversion of Cdc42 signalling in cancer.
A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Petar O Nikiforov, Sachin Surade, Michal Blaszczyk, Vincent Delorme, Priscille Brodin, Alain R Baulard, Tom L Blundell, Chris Abell
Jan 19, 2016
Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Daniel J Cole, Matej Janecek, Jamie E Stokes, Maxim Rossmann, John C Faver, Grahame J McKenzie, Ashok R Venkitaraman, Marko Hyvönen, David R Spring, David J Huggins, William L Jorgensen
Jun 15, 2018
Free energy perturbation theory, in combination with enhanced sampling of protein-ligand binding modes, is evaluated in the context of fragment-based drug design, and used to design two new small-molecule inhibitors of the...
Small-molecule inhibitors that target protein-protein interactions in the RAD51 family of recombinases.
Duncan E Scott, Anthony G Coyne, Ashok Venkitaraman, Tom L Blundell, Chris Abell, Marko Hyvönen
Dec 16, 2014
BRCA2 RAD51 biophysics homologous recombination INHIBITORS protein-protein interactions Amino Acid Motifs BRCA2 Protein Binding Sites Drug Design Humans Molecular Dynamics Simulation Protein Binding Protein Structure Tertiary Pyrococcus furiosus Rad51 Recombinase Small Molecule Libraries Structure-Activity Relationship Thermodynamics
Extending in silico mechanism-of-action analysis by annotating targets with pathways
Sonia Liggi, Georgios Drakakis, Alexios Koutsoukas, Isidro Cortes-Ciriano, Patricia Martínez-Alonso, Thérèse E Malliavin, Adrian Velazquez-Campoy, Suzanne C Brewerton, Michael J Bodkin, David A Evans, Robert C Glen, José Alberto Carrodeguas, Andreas Bender
Oct 06, 2014
Strategies for the Diversity-Oriented Synthesis of Macrocycles.
Macrocycles have long been recognized as useful chemical entities for medicine, with naturally occurring and synthetic macrocycles clinically approved for use as prescription drugs. Despite this promise, the synthesis of...
Targeting DNA G-quadruplexes with helical small molecules.
Sebastian Müller, Katta Laxmi-Reddy, Prakrit V Jena, Benoit Baptiste, Zeyuan Dong, Frédéric Godde, Taekjip Ha, Raphaël Rodriguez, Shankar Balasubramanian, Ivan Huc
Feb 17, 2015
Cell-based screen for altered nuclear phenotypes reveals senescence progression in polyploid cells after Aurora kinase B inhibition.
Mahito Sadaie, Christian Dillon, Masako Narita, Andrew RJ Young, Claire J Cairney, Lauren S Godwin, Christopher J Torrance, Dorothy C Bennett, W Nicol Keith, Masashi Narita
Jun 30, 2015
Phenotypic screen for oxygen consumption rate identifies an anti-cancer naphthoquinone that induces mitochondrial oxidative stress.
Frances L Byrne, Ellen M Olzomer, Gabriella R Marriott, Lake-Ee Quek, Alice Katen, Jacky Su, Marin E Nelson, Gene Hart-Smith, Mark Larance, Veronica F Sebesfi, Jeff Cuff, Gabriella E Martyn, Elizabeth Childress, Stephanie J Alexopoulos, Ivan K Poon, Maree C Faux, Antony W Burgess, Glen Reid, Joshua A McCarroll, Webster L Santos, Kate Gr Quinlan, Nigel Turner, Daniel J Fazakerley, Naresh Kumar, Kyle L Hoehn
Feb 06, 2020
A hallmark of cancer cells is their ability to reprogram nutrient metabolism. Thus, disruption to this phenotype is a potential avenue for anti-cancer therapy. Herein we used a phenotypic chemical library screening approach to...
Discovery of novel fragments inhibiting O-acetylserine sulphhydrylase by combining scaffold hopping and ligand-based drug design.
Joana Magalhães, Nina Franko, Giannamaria Annunziato, Martin Welch, Stephen K Dolan, Agostino Bruno, Andrea Mozzarelli, Stefano Armao, Aigars Jirgensons, Marco Pieroni, Gabriele Costantino, Barbara Campanini
Jan 08, 2019
Several bacteria rely on the reductive sulphur assimilation pathway, absent in mammals, to synthesise cysteine. Reduction of virulence and decrease in antibiotic resistance have already been associated with mutations on the...
O-acetylserine sulphhydrylase Scaffold hopping fragments ligand-based drug design medicinal chemistry Pyrazoles Anti-Bacterial Agents Bacteria Binding Sites Biological Assay Computer Simulation Cysteine Synthase DNA Recombinant Drug Design Ligands Models Molecular Small Molecule Libraries Structure-Activity Relationship
Agreement between two large pan-cancer CRISPR-Cas9 gene dependency data sets.
Joshua M Dempster, Clare Pacini, Sasha Pantel, Fiona M Behan, Thomas Green, John Krill-Burger, Charlotte M Beaver, Scott T Younger, Victor Zhivich, Hanna Najgebauer, Felicity Allen, Emanuel Gonçalves, Rebecca Shepherd, John G Doench, Kosuke Yusa, Francisca Vazquez, Leopold Parts, Jesse S Boehm, Todd R Golub, William C Hahn, David E Root, Mathew J Garnett, Aviad Tsherniak, Francesco Iorio
Feb 24, 2020
Genome-scale CRISPR-Cas9 viability screens performed in cancer cell lines provide a systematic approach to identify cancer dependencies and new therapeutic targets. As multiple large-scale screens become available, a formal...
Selective targeting of non-centrosomal AURKA functions through use of a targeted protein degradation tool.
Richard Wang, Camilla Ascanelli, Ahmed Abdelbaki, Alex Fung, Tim Rasmusson, Iacovos Michaelides, Karen Roberts, Catherine Lindon
May 03, 2021
The role of reversible and irreversible covalent chemistry in targeted protein degradation.
Proteolysis-targeting chimeras (PROTACs) that degrade disease-causing proteins by hijacking the endogenous ubiquitin-proteasome system have emerged as an exciting and transformative technology in both chemical biology and drug...
Fragment-Based Design of Mycobacterium tuberculosis InhA Inhibitors.
Mohamad Sabbah, Vitor Mendes, Robert G Vistal, David MG Dias, Monika Záhorszká, Katarína Mikušová, Jana Korduláková, Anthony G Coyne, Tom L Blundell, Chris Abell
Apr 06, 2020
Tuberculosis (TB) remains a leading cause of mortality among infectious diseases worldwide. InhA has been the focus of numerous drug discovery efforts as this is the target of the first line pro-drug isoniazid. However, with...
Small Molecule Inhibition of UBE2T/FANCL-mediated Ubiquitylation in the Fanconi Anemia Pathway
Matthew J Cornwell, Graeme J Thomson, Julia Coates, Rimma Belotserkovskaya, Ian D Waddell, Stephen P Jackson, Yaron Galanty
Sep 18, 2019
Selective Targeting of the TPX2 Site of Importin-α Using Fragment-Based Ligand Design.
Cancer fragment-based ligand design nuclear transporters protein-protein interactions structure-guided ligand design Binding Sites Cell Cycle Proteins Humans Ligands Microtubule-Associated Proteins Models Molecular Molecular Structure Nuclear Proteins Protein Binding Small Molecule Libraries alpha Karyopherins
Mass spectrometry for fragment screening.
Fragment-based approaches in chemical biology and drug discovery have been widely adopted worldwide in both academia and industry. Fragment hits tend to interact weakly with their targets, necessitating the use of sensitive...
Fragment-based drug discovery ligand-observed mass spectrometry native mass spectrometry Calorimetry Combinatorial Chemistry Techniques Crystallography X-Ray Drug Design Drug Discovery Fluorometry High-Throughput Screening Assays Humans Ligands Magnetic Resonance Spectroscopy Mass Spectrometry Protein Binding Proteins Small Molecule Libraries Structure-Activity Relationship
|
|< |
< |
1 |