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NSUN6 inhibitor discovery guided by its mRNA substrate bound crystal structure.
Structure
January 2025
Department of Hepatobiliary Surgery, Innovative Institute of Tumor Immunity and Medicine (ITIM), Anhui Province Key Laboratory of Tumor Immune Microenvironment and Immunotherapy, The First Affiliated Hospital of Anhui Medical University, Hefei 230022, China. Electronic address:
NSUN6 preferentially catalyzes the methylation of cytosine nucleotides in mRNA substrates, which enhances transcription. Dysregulation of NSUN6 catalysis drives the oncogenesis of certain cancers. In this study, we determined the crystal structure of human NSUN6 in complex with its S-adenosyl-L-methionine analog and a bound NECT-2 3'-UTR RNA substrate at 2.
View Article and Find Full Text PDFIdentification of novel triazolylquinoxaline-based metal complexes supported by experimental and virtual screenings.
Dalton Trans
January 2025
Institute of Biological and Chemical Systems (IBCS-FMS), Karlsruhe Institute of Technology, Kaiserstraße 12, 76131 Karlsruhe, Germany.
The formation of novel complexes from so far non-investigated ligands and different metal centers is important for the development of new functional materials such as (photo)catalysts or biologically active compounds. Still, promising strategies to quickly and systematically investigate the complexation behavior of selected ligands are rare. We developed an NMR-based screening approach to monitor changes within reaction mixtures containing metals and ligands on a small scale a simple but reliable protocol.
View Article and Find Full Text PDFThiol-Reactive or Redox-Active: Revising a Repurposing Screen Led to a New Invalidation Pipeline and Identified a True Noncovalent Inhibitor Against Papain-like Protease from SARS-CoV-2.
ACS Pharmacol Transl Sci
January 2025
Fraunhofer Institute for Translational Medicine and Pharmacology ITMP, Discovery Research ScreeningPort, Schnackenburgallee 114, 22525 Hamburg, Germany.
The SARS-CoV-2 papain-like protease PLpro has multiple roles in the viral replication cycle, related to both its polypeptide cleavage function and its ability to antagonize the host immune response. Targeting the PLpro function is recognized as a promising mechanism to modulate viral replication, while supporting host immune responses. However, the development of PLpro-specific inhibitors remains challenging.
View Article and Find Full Text PDFDeep learning empowered sensor fusion boosts infant movement classification.
Commun Med (Lond)
January 2025
Child and Adolescent Psychiatry and Psychotherapy, University Medical Center Göttingen, Leibniz ScienceCampus Primate Cognition and German Center for Child and Adolescent Health (DZKJ), Göttingen, Germany.
Background: To assess the integrity of the developing nervous system, the Prechtl general movement assessment (GMA) is recognized for its clinical value in diagnosing neurological impairments in early infancy. GMA has been increasingly augmented through machine learning approaches intending to scale-up its application, circumvent costs in the training of human assessors and further standardize classification of spontaneous motor patterns. Available deep learning tools, all of which are based on single sensor modalities, are however still considerably inferior to that of well-trained human assessors.
View Article and Find Full Text PDFNuclear Magnetic Resonance (NMR)-Based Lipidomics Reveal the Association of Altered Red Blood Cell (RBC) Membrane Lipidome with the Presence and the Severity of Coronary Artery Stenosis.
Molecules
December 2024
Laboratory of Clinical Chemistry, Faculty of Medicine, School of Health Sciences, University of Ioannina, 45110 Ioannina, Greece.
Coronary heart disease (CHD) is the leading cause of morbidity and mortality worldwide despite significant improvements in diagnostic modalities. Emerging evidence suggests that erythrocytes, or red blood cells (RBCs), are one of the most important contributors to the events implicated in atherosclerosis, although the molecular mechanisms behind it are under investigation. We used NMR-based lipidomic technology to investigate the RBC lipidome in patients with CHD compared to those with normal coronary arteries (NCAs), all angiographically documented, and its correlation with coronary artery stenosis.
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