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Metabolite Name

1-(4-Aminosulphonylphenyl)-5-(2,4-difluorophenyl)-4,5-dihydro-3-trifluoromethyl-1H-pyrazole (1)
9-(6-Sulfanylidene-3H-purin-9-yl)-3H-purine-6-thione (1)
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2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol (1)
N-methyl-2-(4'-methylaminophenyl)-6-hydroxybenzothiazole (1)
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IsPrivate

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Immuno-oncology (1)

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Ordinary differential equation model (7)

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Transcription profiling by array (4)

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Lab affiliation

1. School of Natural Sciences, Macquarie University, Sydney, NSW 2109, Australia 2. Institute for Glyco-core Research (iGCORE), Nagoya University, Nagoya, Japan (1)
Guangdong Provincial Key Laboratory of Regional Immunity and Diseases, Shenzhen Key Laboratory of Translational Medicine of Tumor, International Cancer Center, Department of Cell Biology and Genetics, School of Medicine, Shenzhen University, Shenzhen, 518055, China. (1)
Department of Biochemistry and Molecular Biology, Pennsylvania State University (1)
Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, United States. T. C. Jenkins Department of Biophysics, Johns Hopkins University, Baltimore, MD 21218, United States. (1)
Molecular, Cellular, and Biomedical Sciences, University of New Hampshire, NH, USA (1)
Roy J. Carver Dept. of Biochemistry, Biophysics, and Molecular Biology Iowa State University Ames, IA USA (1)
Professor, Molecular Medicine & Scientific Director, The Wertheim UF Scripps Institute (1)
Faculty of Medicine, Platform of services, Protein expression and purification, University of Geneva, 1211 Geneva, Switzerland (1)
Department of Oncology / University of Oxford (1)
Institute of Molecular Biology gGmbH, Mainz, Germany Institute of Developmental Biology and Neurobiology (IDN), Johannes Gutenberg-Universität Mainz, Germany (1)
Department of Chemistry, Yale University, New Haven, CT 06511, USA (1)
Department of Surgery, University of Missouri School of Medicine, Christopher S. Bond Life Sciences Center University of Missouri. 1201 Rollins St, Columbia, MO 65201, USA The Division of Plant Sciences and Interdisciplinary Plant Group, College of Agriculture, Food and Natural Resources, Christopher S. Bond Life Sciences Center University of Missouri. 1201 Rollins St, Columbia, MO, 65201, USA. (1)
Institute of Microbiology of the Czech Academy of Sciences, Division BioCeV, Prumyslova 595, 252 50 Vestec, Czech Republic (1)
King's College London Chemistry department 7 Trinity street SE1 1DB London UK (1)
Current affiliation: Department of Chemistry, The Pennsylvania State University, 104 Chemistry Building, University Park, PA (1)
Division of Physiological Chemistry I, Department of Medical Biochemistry and Biophysics, Karolinska Institutet, SE-17 177 Stockholm, Sweden (1)
Shanghai Jiao Tong University School of Medicine (1)
Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague, Technická 5, 166 28 Prague, Czech Republic (1)
The Rockefeller University (1)
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Roivant sciences, Discovery Platform, Advanced simulations, New York City, NY (1)
Max-Delbrück-Centrum für Molekulare Medizin (MDC) Robert-Rössle-Straße 10 13125 Berlin, Germany (1)
BioArCh, Department of Archaeology, University of York (1)
Staff Scientist Biological Systems & Engineering Division Lawrence Berkeley National Laboratory Berkeley CA 94720 (1)
Newcastle University Biosciences Institute Faculty of Medical Sciences Framlington Place Newcastle upon Tyne NE2 4HH UK (1)
Institute of Microbiology - BioCeV, Academy of Sciences of the Czech Republic (1)
Department of Microbiology & Immunology, National University of Singapore, Singapore (1)

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xref:PubMed:39319588 (1)

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Epimedium-Derived Extracellular Vesicles Alleviate Cisplatin-induced Acute Kidney Injury: Integrated Multi-Omics Analysis and Molecular Simulations Reveal Flavonoid Interactions with PPARα

This study explores the protective effects and potential underlying mechanisms of Epimedium-derived extracellular vesicles (EpEVs) against cisplatin-induced acute kidney injury (CIAKI) in mice. EpEVs were isolated and purified via differential centrifugation combined with sucrose and iodixanol gradi...

2026-09-02 | MTBLS15534 | MetaboLights

Atomic-Resolution Prediction of Degrader-mediated Ternary Complex Structures by Combining Molecular Simulations with Hydrogen Deuterium Exchange

Targeted protein degradation (TPD) has emerged as a powerful approach for removing (rather than inhibiting) proteins implicated in diseases. A key step in TPD is the formation of an induced proximity complex where a degrader molecule recruits an E3 ligase to the protein of interest (POI), facilitat...

ORGANISM(S): Homo sapiens (Human)

2022-10-01 | PXD033763 | Pride

Ceramide-lipid interactions studied by MD simulations and solid-state NMR.

Not available

S-EPMC4137758 | biostudies-literature

Nanobody Paratope Ensembles in Solution Characterized by MD Simulations and NMR.

Not available

S-EPMC9141556 | biostudies-literature

Activation and Reactivity of the Deubiquitinylase OTU Cezanne-2 from MD Simulations and QM/MM Calculations.

Not available

S-EPMC11776055 | biostudies-literature

Visualizing RNA Structures by SAXS-Driven MD Simulations.

Not available

S-EPMC9580860 | biostudies-literature

Defining neutralization and allostery by antibodies against COVID-19 variants

This project is aimed at characterizing the interactions of SARS-CoV-2 Spike protein and its variants with multiple full-length antibodies and monitoring the accompanying conformational dynamics. Different categories of antibodies are tested that recognize different domains of the Spike protein. The...

ORGANISM(S): Homo sapiens (Human)

2023-10-09 | PXD043818 | Pride

Antibody Epitope-paratope mapping Sars-cov-2 Hdxms Neutralization Md simulations Variants of concern Spike protein

Naringenin targets PI3K p85alpha to suppress PI3K/AKT signaling pathway and ameliorate disordered MMP-9 secretion in cigarette smoke extract-induced alveolar macrophages in vitro

Naringenin has demonstrated potential therapeutic effects against cigarette smoke-induced lung injury; however, its underlying mechanisms of regulating matrix metalloproteinase-9 (MMP-9) in alveolar macrophages remain unclear. Methods: The regulatory mechanisms of naringenin in cigarette smoke extra...

ORGANISM(S): Mus Musculus

PXD063137 |

Best Practices in Constant pH MD Simulations: Accuracy and Sampling.

Not available

S-EPMC9558372 | biostudies-literature

Comparing Multislice Projections of MD Simulations with CryoEM Exposes Membrane Prediction Errors.

Not available

S-EPMC12710634 | biostudies-literature

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