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Results: 43
Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors.
Irina Kufareva, Benoit Bestgen, Paul Brear, Renaud Prudent, Béatrice Laudet, Virginie Moucadel, Mohamed Ettaoussi, Celine F Sautel, Isabelle Krimm, Matthias Engel, Odile Filhol, Marc Le Borgne, Thierry Lomberget, Claude Cochet, Ruben Abagyan
Nov 03, 2020
CK2 is a constitutively active protein kinase overexpressed in numerous malignancies. Interaction between CK2α and CK2β subunits is essential for substrate selectivity. The CK2α/CK2β interface has been previously targeted by...
Adenosine Triphosphate Binding Sites Casein Kinase II Catalytic Domain Cell Line Tumor Cell Movement Cell Proliferation Crystallography X-Ray Holoenzymes Humans Kinetics Molecular Docking Simulation Peptides Phosphorylation Protein Kinase Inhibitors Protein Subunits Substrate Specificity Surface Plasmon Resonance
Cryo-EM Structures of MDA5-dsRNA Filaments at Different Stages of ATP Hydrolysis.
Double-stranded RNA (dsRNA) is a potent proinflammatory signature of viral infection. Long cytosolic dsRNA is recognized by MDA5. The cooperative assembly of MDA5 into helical filaments on dsRNA nucleates the assembly of a...
AGS ATPase Aicardi-Goutières syndrome DExD/H-box RNA helicase RIG-I-like receptor RLR SF2 helicases SMS Singleton-Merten syndrome cryo-EM Cryoelectron Microscopy helical reconstruction innate immune pattern recognition nucleic acid sensing superfamily 2 helicases Adenosine Triphosphate Cryoelectron Microscopy HEK293 Cells Humans Hydrolysis Hydrophobic and Hydrophilic Interactions Interferon-Induced Helicase IFIH1 Interferon-beta Molecular Docking Simulation Mutation Nucleic Acid Conformation Protein Conformation RNA Double-Stranded Signal Transduction Structure-Activity Relationship
Controlling aggregation of cholesterol-modified DNA nanostructures.
Alexander Ohmann, Kerstin Göpfrich, Himanshu Joshi, Rebecca F Thompson, Diana Sobota, Neil A Ranson, Aleksei Aksimentiev, Ulrich F Keyser
Oct 08, 2019
Sequence Specificity in the Entropy-Driven Binding of a Small Molecule and a Disordered Peptide
Droplet-based screening of phosphate transfer catalysis reveals how epistasis shapes MAP kinase interactions with substrates.
Remkes A Scheele, Laurens H Lindenburg, Maya Petek, Markus Schober, Kevin N Dalby, Florian Hollfelder
Mar 15, 2022
Catalysis Epistasis Genetic Humans MAP Kinase Kinase 1 MAP Kinase Signaling System Mitogen-Activated Protein Kinase 1 Mitogen-Activated Protein Kinases Molecular Docking Simulation Phosphates Phosphorylation Protein Domains Protein Kinases Protein-Tyrosine Kinases Signal Transduction Substrate Specificity
How IGF-II Binds to the Human Type 1 Insulin-like Growth Factor Receptor.
Yibin Xu, Nicholas S Kirk, Hariprasad Venugopal, Mai B Margetts, Tristan I Croll, Jarrod J Sandow, Andrew I Webb, Carlie A Delaine, Briony E Forbes, Michael C Lawrence
May 11, 2020
Human type 1 insulin-like growth factor receptor (IGF-1R) signals chiefly in response to the binding of insulin-like growth factor I. Relatively little is known about the role of insulin-like growth factor II signaling via...
Cryoelectron Microscopy Insulin-Like Growth Factor I Insulin-Like Growth Factor II leucine zipper single-particle 3D reconstruction type 1 insulin-like growth factor receptor 3T3 Cells Animals Binding Sites CHO Cells Cricetinae Cricetulus Cryoelectron Microscopy Humans Insulin-Like Growth Factor II Mice Molecular Docking Simulation Protein Binding Receptor IGF Type 1
Structure of a protective epitope reveals the importance of acetylation of Neisseria meningitidis serogroup A capsular polysaccharide.
Pedro Henriques, Lucia Dello Iacono, Ana Gimeno, Alessia Biolchi, Maria Rosaria Romano, Ana Arda, Gonҫalo JL Bernardes, Jesus Jimenez-Barbero, Francesco Berti, Rino Rappuoli, Roberto Adamo
Nov 16, 2020
Meningococcal meningitis remains a substantial cause of mortality and morbidity worldwide. Until recently, countries in the African meningitis belt were susceptible to devastating outbreaks, largely attributed to serogroup A...
Neisseria meningitidis Carbohydrates structural glycobiology vaccines Acetylation Adolescent Antibodies Bacterial Child Clinical Trials Phase II as Topic Crystallography X-Ray Epitopes Female Humans Immunogenicity Vaccine Immunoglobulin Fab Fragments Male Meningitis Meningococcal Meningococcal Vaccines Molecular Docking Simulation Multicenter Studies as Topic Neisseria meningitidis Polysaccharides Bacterial Randomized Controlled Trials as Topic Serogroup Serum Bactericidal Antibody Assay vaccines Conjugate
Prediction of GABARAP interaction with the GABA type A receptor.
We have performed docking simulations on GABARAP interacting with the GABA type A receptor using SwarmDock. We have also used a novel method to study hydration sites on the surface of these two proteins; this method identifies...
Searching for New Z-DNA/Z-RNA Binding Proteins Based on Structural Similarity to Experimentally Validated Zα Domain.
Martin Bartas, Kristyna Slychko, Václav Brázda, Jiří Červeň, Christopher A Beaudoin, Tom L Blundell, Petr Pečinka
Feb 20, 2022
Z-DNA and Z-RNA are functionally important left-handed structures of nucleic acids, which play a significant role in several molecular and biological processes including DNA replication, gene expression regulation and viral...
Z-DNA Z-RNA Zα domain Bioinformatics Protein Binding Amino Acid Sequence Binding Sites DNA Z-Form DNA-Binding Proteins Models Molecular Molecular Docking Simulation Molecular Dynamics Simulation Nucleic Acid Conformation Protein Binding Protein Conformation Protein Interaction Domains and Motifs RNA RNA-Binding Proteins Structure-Activity Relationship
Immunoinformatics design of multivalent epitope vaccine against monkeypox virus and its variants using membrane-bound, enveloped, and extracellular proteins as targets.
Muhammad Waqas, Shahkaar Aziz, Pietro Liò, Yumna Khan, Amjad Ali, Aqib Iqbal, Faizullah Khan, Fahad Nasser Almajhdi
Feb 09, 2023
DNA binds to a specific site of the adhesive blood-protein von Willebrand factor guided by electrostatic interactions.
Angélica Sandoval-Pérez, Ricarda ML Berger, Adiran Garaizar, Stephen E Farr, Maria A Brehm, Gesa König, Stefan W Schneider, Rosana Collepardo-Guevara, Volker Huck, Joachim O Rädler, Camilo Aponte-Santamaría
Aug 19, 2020
Neutrophils release their intracellular content, DNA included, into the bloodstream to form neutrophil extracellular traps (NETs) that confine and kill circulating pathogens. The mechanosensitive adhesive blood protein, von...
Establishing an Analogue Based In Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like Protease.
The ongoing coronavirus pandemic has been a burden on the worldwide population, with mass fatalities and devastating socioeconomic consequences. It has particularly drawn attention to the lack of approved small-molecule drugs to...
covid-19 PLpro SARS coronavirus 2 analogues docking Drug Discovery In silico papain-like protease Scaffold hopping Virtual screening Antiviral Agents covid-19 Coronavirus 3C Proteases Crystallography X-Ray Cysteine Proteinase Inhibitors Drug Evaluation Preclinical Humans Molecular Docking Simulation SARS-CoV-2 COVID-19 Drug Treatment
Hotspots API
Peter R Curran, Chris J Radoux, Mihaela D Smilova, Richard A Sykes, Alicia P Higueruelo, Anthony R Bradley, Brian D Marsden, David R Spring, Tom L Blundell, Andrew R Leach, William R Pitt, Jason C Cole
Apr 02, 2020
Methods that survey protein surfaces for binding hotspots can help to evaluate target tractability and guide exploration of potential ligand binding regions. Fragment Hotspot Maps builds upon interaction data mined from the CSD...
GC/MS Profiling of the Essential Oil and Lipophilic Extract of <i>Moricandia sinaica</i> Boiss. and Evaluation of Their Cytotoxic and Antioxidant Activities.
Shaza H Aly, Nariman H Kandil, Roqaya M Hemdan, Sara S Kotb, Sara S Zaki, Omnia M Abdelaziz, Mohamed M M AbdelRazek, Hadia Almahli, Mahmoud A El Hassab, Sara T Al-Rashood, Faizah A Binjubair, Wagdy M Eldehna
Apr 11, 2023
The genus Moricandia (Brassicaceae) comprises about eight species that were used in traditional medicine. Moricandia sinaica is used to alleviate certain disorders such as syphilis and exhibits analgesic...
Exploration of Long-Chain Vitamin E Metabolites for the Discovery of a Highly Potent, Orally Effective, and Metabolically Stable 5-LOX Inhibitor that Limits Inflammation.
Konstantin Neukirch, Khaled Alsabil, Chau-Phi Dinh, Rossella Bilancia, Martin Raasch, Alexia Ville, Ida Cerqua, Guillaume Viault, Dimitri Bréard, Simona Pace, Veronika Temml, Elena Brunner, Paul M Jordan, Marta C Marques, Konstantin Loeser, André Gollowitzer, Stephan Permann, Jana Gerstmeier, Stefan Lorkowski, Hermann Stuppner, Ulrike Garscha, Tiago Rodrigues, Gonçalo JL Bernardes, Daniela Schuster, Denis Séraphin, Pascal Richomme, Antonietta Rossi, Alexander S Mosig, Fiorentina Roviezzo, Oliver Werz, Jean-Jacques Helesbeux, Andreas Koeberle
Jul 28, 2021
Endogenous long-chain metabolites of vitamin E (LCMs) mediate immune functions by targeting 5-lipoxygenase (5-LOX) and increasing the systemic concentrations of resolvin E3, a specialized proresolving lipid mediator. SAR studies...
Metal-Bound Methisazone; Novel Drugs Targeting Prophylaxis and Treatment of SARS-CoV-2, a Molecular Docking Study.
Ahmed Abdelaal Ahmed Mahmoud M Alkhatip, Michail Georgakis, Lucio R Montero Valenzuela, Mohamed Hamza, Ehab Farag, Jaqui Hodgkinson, Hisham Hosny, Ahmed M Kamal, Mohamed Wagih, Amr Naguib, Hany Yassin, Haytham Algameel, Mohamed Elayashy, Mohamed Abdelhaq, Mohamed I Younis, Hassan Mohamed, Mohammed Abdulshafi, Mohamed A Elramely
Mar 16, 2021
SARS-CoV-2 currently lacks effective first-line drug treatment. We present promising data from in silico docking studies of new Methisazone compounds (modified with calcium, Ca; iron, Fe; magnesium, Mg; manganese, Mn; or zinc...
covid-19 SARS-CoV-2 Molecular docking prophylaxis Treatment Antiviral Agents Calcium Coronavirus 3C Proteases Coronavirus Papain-Like Proteases Coronavirus RNA-Dependent RNA Polymerase Drug Design Humans Iron Magnesium manganese Metals Methisazone Models Molecular Molecular Docking Simulation Molecular Dynamics Simulation Protein Binding SARS-CoV-2 Spike Glycoprotein Coronavirus Zinc COVID-19 Drug Treatment
TAPBPR mediates peptide dissociation from MHC class I using a leucine lever.
F Tudor Ilca, Andreas Neerincx, Clemens Hermann, Ana Marcu, Stefan Stevanović, Janet E Deane, Louise H Boyle
Dec 19, 2018
TAPBPR/TAPBPL Antigen Presentation Antigen processing human immunology Inflammation Major Histocompatibility Complex Amino Acid Sequence Antigen Presentation Binding Sites HLA-A Antigens HeLa Cells Histocompatibility Antigens Class I Humans Immunoglobulins Leucine Membrane Proteins Molecular Docking Simulation Mutation Peptides Protein Binding Protein Domains
Protective capacity of carotenoid trans-astaxanthin in rotenone-induced toxicity in Drosophila melanogaster.
Temitope C Akinade, Oreoluwa O Babatunde, Adeola O Adedara, Olugbenga E Adeyemi, Titilayomi A Otenaike, Onaara P Ashaolu, Titilayo O Johnson, Ana Terriente-Felix, Alexander J Whitworth, Amos O Abolaji
Mar 17, 2022
Trans-astaxanthin (TA), a keto-carotenoid found in aquatic invertebrates, possesses anti-oxidative and anti-inflammatory activities. Rotenone is used to induce oxidative stress-mediated Parkinson's disease (PD) in animals. We...
The binding characteristics and orientation of a novel radioligand with distinct properties at 5-HT3A and 5-HT3AB receptors.
Andrew J Thompson, Mark HP Verheij, Joost Verbeek, Albert D Windhorst, Iwan JP de Esch, Sarah CR Lummis
Oct 22, 2014
5-HT(3) Agonist Antagonist Cys-loop Ion channel Radioligand Amino Acid Sequence Binding Competitive HEK293 Cells Humans Molecular Docking Simulation Molecular Sequence Data Mutagenesis Site-Directed Piperidines Quinoxalines Radioligand Assay Radiopharmaceuticals Receptors Serotonin 5-HT3 Sequence Alignment Tritium
Identification of 3-(piperazinylmethyl)benzofuran derivatives as novel type II CDK2 inhibitors
Wagdy M Eldehna, Raed M Maklad, Hadia Almahli, Tarfah Al-Warhi, Eslam B Elkaeed, Mohammed AS Abourehab, Hatem A Abdel-Aziz, Ahmed M El Kerdawy
May 27, 2022
In the current work, a hybridisation strategy was adopted between the privileged building blocks, benzofuran and piperazine, with the aim of designing novel CDK2 type II inhibitors. The hybrid structures were linked to different...
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...
Substituted Aryl Benzylamines as Potent and Selective Inhibitors of 17β-Hydroxysteroid Dehydrogenase Type 3.
Nigel Vicker, Helen V Bailey, Joanna M Day, Mary F Mahon, Andrew Smith, Helena J Tutill, Atul Purohit, Barry VL Potter
Dec 15, 2021
17β-Hydroxysteroid dehydrogenase type 3 (17β-HSD3) is expressed at high levels in testes and seminal vesicles; it is also present in prostate tissue and involved in gonadal and non-gonadal testosterone biosynthesis. The enzyme...
X-ray crystallography chiral chromatography dehydrogenase homology modelling prostate cancer Synthesis 17-Hydroxysteroid Dehydrogenases Benzylamines Cell Line Tumor Crystallography X-Ray Enzyme Inhibitors Humans Inhibitory Concentration 50 Male Molecular Docking Simulation Prostate Prostatic Neoplasms Structure-Activity Relationship Testosterone
Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization.
Nikolas Friedrich, Emanuel Stiegeler, Matthias Glögl, Thomas Lemmin, Simon Hansen, Claus Kadelka, Yufan Wu, Patrick Ernst, Liridona Maliqi, Caio Foulkes, Mylène Morin, Mustafa Eroglu, Thomas Liechti, Branislav Ivan, Thomas Reinberg, Jonas V Schaefer, Umut Karakus, Stephan Ursprung, Axel Mann, Peter Rusert, Roger D Kouyos, John A Robinson, Huldrych F Günthard, Andreas Plückthun, Alexandra Trkola
Jan 07, 2022
The V3 loop of the HIV-1 envelope (Env) protein elicits a vigorous, but largely non-neutralizing antibody response directed to the V3-crown, whereas rare broadly neutralizing antibodies (bnAbs) target the V3-base. Challenging...
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