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MetabolomicsEpimedium-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
MetabolomicsBiological Potential of Lophosoria quadripinnata Fern Extract: Integration of UHPLC/ESI/QToF/MS Analysis, Antioxidant Activity, Molecular Docking and Molecular Dynamics Simulation

Lophosoria quadripinnata (J.F.Gmel.) C.Chr., a fern species from the Dicksoniaceae family, is widely distributed in Central and South America. This study aimed to identify the bioactive compounds in the aqueous extract of L. quadripinnata, evaluate its antioxidant potential through in vitro analy...

2025-06-27 | MTBLS9336 | MetaboLights
ProteomicsLigand-induced disorder-to-order transitions characterized by structural proteomics and molecular dynamics simulations
We have studied both the Spy and the FKBP protein-ligand systems by structural proteomics and molecular -dynamics simulations. We have used hydrogen/deuterium exchange, differential crosslinking, and surface modification to characterize the conformational changes that occur upon both peptide bindin...
ORGANISM(S): Escherichia coli 
2021-09-08 | PXD015275 | Pride
Structural proteomics  mass spectrometry  discrete molecular dynamics simulations  protein-ligand interaction  hydrogen/deuterium exchange  crosslinking/mass spectrometry  surface modification  conformational change  quantitative protein structure  intrinsically disordered protein  protein folding 
ProteomicsDefining 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 
MetabolomicsElucidating the molecular mechanisms of Daifu decoction in ulcerative colitis treatment through a multi-omics framework and experimental verification

Background: Ulcerative colitis (UC) is a significant and challenging condition in the digestive system, necessitating the development of effective therapeutic interventions. The Daifu decoction (DFD) is derived from the Lizhong decoction, a classic traditional Chinese Medicine (TCM) formula used ...

2026-03-18 | MTBLS13973 | MetaboLights
ProteomicsAtomic-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
Lc-msms Degrader prediction Hela cells Ubiquitination mapping 
UnknownProbing the druggability of membrane-bound Rab5 by molecular dynamics simulations.
Not available
S-EPMC6010109 | biostudies-literature
MetabolomicsComprehensive Evaluation of Anti-hyperuricemic Effect of Red Kidney Bean Anthocyanins and Molecular Screening of the Lead Candidate

Hyperuricemia (HUA) has emerged as an increasingly prevalent metabolic disorder worldwide. This study aimed to investigate the effects of red kidney bean (Phaseolus vulgaris L.) anthocyanins (RKBA) on alleviating HUA and screen the lead candidate. RKBA effectively inhibited XOD in vitro. In vivo ...

2025-10-29 | MTBLS13234 | MetaboLights
UnknownStructure and Dynamics of Mono- vs. Doubly Lipidated Rab5 in Membranes.
Not available
S-EPMC6801778 | biostudies-literature
ProteomicsMolecular Dynamics Simulation-directed Ionic Liquid Screening for Deep Coverage Proteome Analysis
In-depth coverage of proteomic analysis could enhance our understanding to the mechanism of the protein functions. Unfortunately, many highly hydrophobic and low-abundance proteins are easily lost during sample preparation, mainly attributed to the fact that very few extractants can simultaneously s...
ORGANISM(S): Homo Sapiens (ncbitaxon:9606) 
2019-05-19 | MSV000083818 | MassIVE
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