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MetabolomicsClinacanthus nutans fractions exert anti-nasopharyngeal carcinoma effects: integrating untargeted metabolomics, network pharmacology, molecular docking and experimental validation

Background: Clinacanthus nutans (C. nutans), a Southeast Asian medicinal herb, has ethnopharmacological potential against nasopharyngeal carcinoma (NPC). This study aimed to elucidate the bioactive compounds, potential molecular targets, and regulatory pathways responsible for the anticancer acti...

2026-01-05 | MTBLS13610 | 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
MetabolomicsMolecular Docking and Dynamic Study of Ethanol Extract of Citrus sinensis as Keap-1 and NMDA inhibitor in Brain Injury

Traumatic brain injury is a significant cause of mortality in young adults and disability in all age groups. Secondary injury involving various processes such as oxidative stress, which induced neuronal apoptosis, ensued afterward. This study aimed to analyze the active compounds of Citrus sinens...

2023-01-02 | MTBLS5785 | MetaboLights
MetabolomicsTryptophan Metabolism and AHR Signaling in the Intraocular Fluid of Uveitis: An Exploratory Study Integrating Metabolomics, Single-Cell Transcriptomics, Molecular Docking, and Mendelian Randomization within a Gut–Eye Axis Framework
Uveitis is a highly heterogeneous intraocular inflammatory disease, and recurrent attacks can lead to irreversible visual impairment. Gut microbiota may contribute to its pathogenesis through metabolic products and immune modulation, but existing evidence is largely derived from cross-sectional asso...
2026-08-28 | MTBLS15487 | MetaboLights
MetabolomicsGolgi-IP, a tool for multimodal analysis of Golgi molecular content
The Golgi is a membrane-bound organelle that is essential for protein and lipid biosynthesis. It represents a central trafficking hub that sorts proteins and lipids to various destinations or for secretion from the cell. The Golgi has emerged as a docking platform for cellular signaling pathways inc...
2023-06-27 | MTBLS6511 | MetaboLights
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
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
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
ProteomicsMolecular Docking and Proteomics Reveals the Synergistic Antibacterial Mechanism of Theaflavin with β-lactam Antibiotics Against MRSA
Recurrent epidemics of methicillin-resistant Staphylococcus aureus (MRSA) have illustrated that the effectiveness of antibiotics in clinical application is rapidly fading. A feasible approach is to combine natural products with existing antibiotics to achieve an antibacterial effect. In this molecul...
ORGANISM(S): Bacteria Staphylococcus aureus 
2022-11-09 | PXD037668 | Pride
Mrsa  theaflavin  β-lactam antibiotics  molecular docking  synergistic combinations 
MetabolomicsIntegrative Analysis of Trichosanthes kirilowii Maxim Formula Granules’ AntiTriple-Negative Breast Cancer Mechanism via Network Pharmacology, Metabolomics, and Molecular Pharmacology

Background: Triple-negative breast cancer (TNBC) urgently needs effective therapies due to limited targeted options and unfavorable outcomes. We investigated Trichosanthes kirilowii Maxim formula granules (TKM) using integrated network pharmacology, metabolomics, and molecular pharmacology to cla...

2026-02-15 | MTBLS13902 | MetaboLights
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