Exploring antithrombotic mechanisms and effective constituents of Lagopsis supina using an integrated strategy based on network pharmacology, molecular docking, metabolomics, and experimental verification in rats

Zhang, Qingcui; Liang, Jian; Li, Xiaomei; Li, Xiaobin; Xia, Bowei; Shi, Min; Zeng, Jinxiang; Huang, Huilian; Yang, Li; He, Junwei

doi:10.1016/j.jep.2024.118717

Cited by 3 publications

References 60 publications

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Rapid Characterization of the Potential Active of Sinomenine in Rats by Ultra‐High‐Performance Liquid Chromatography‐Quadrupole‐Exactive Orbitrap Mass Spectrometry and Molecular Docking

Li,

Cheng

et al. 2024

J of Separation Science

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Sinomenium acutum (Thunb.) Rehd. et Wils is widely used in the treatment of rheumatoid arthritis, with its alkaloid compound sinomenine (SIN) being renowned for its significant anti‐inflammatory properties. However, despite its widespread application, the in vivo anti‐inflammatory mechanisms and metabolic pathways of SIN remain incompletely understood. This study established a rapid and reliable method based on an ultra‐high‐performance liquid chromatography method coupled with Quadrupole‐Exactive Orbitrap mass spectrometry and molecular docking to identify and characterize SIN and 69 metabolites in rat plasma, urine, and feces, revealing primary metabolic pathways of hydroxylation, demethylation, sulfation, and glucuronidation. Molecular docking results revealed that phase I reactions, including dedimethylation, demethylation, dehydrogenation, and dihydroxylation, along with their composite reactions, were pivotal in influencing SIN's in vivo anti‐inflammatory activity. M28, M36, and M59 are potentially the most anti‐inflammatory active metabolites of SIN in vivo. This comprehensive analysis unveils SIN's metabolic pathways, offering insights into its biological processes and suggesting a novel approach for exploring active drug constituents. These findings pave the way for further understanding SIN's anti‐inflammatory mechanisms, contributing significantly to the development of new therapeutic strategies.

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Rapid Characterization of the Potential Active of Sinomenine in Rats by Ultra‐High‐Performance Liquid Chromatography‐Quadrupole‐Exactive Orbitrap Mass Spectrometry and Molecular Docking

Li,

Cheng

et al. 2024

J of Separation Science

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Hosta plantaginea (Lam.) Aschers flower modulates inflammation and amino acid metabolism by inhibiting NF-κB/MAPK/JAK-STAT/PI3K-Akt and AMPK pathways to alleviate benign prostatic hyperplasia in rats

Wang,

Mu,

Liang

et al. 2025

Journal of Ethnopharmacology

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Efficient analysis of the toxicity and mechanisms of Hexaconazole and two other triazole fungicides: insights from integrated network toxicology, molecular docking and bioinformatics data

Lv,

Zhu

2024

Preprint

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Background: The safety of food grains is crucial for human health. Hexaconazole, Propiconazole, and Prothioconazole are widely used triazole fungicides primarily employed in agriculture for the control of plant diseases, aiming to enhance crop yield and quality. Objective: This research aims to elucidate the potential toxic targets and underlying molecular mechanisms of brain and liver damage induced by exposure to the three fungicides through network toxicology combined with molecular docking and bioinformatics data analysis. Method and results: Toxicity analysis through the ADMETlab database showed that the toxicity of the three fungicides was mainly associated with neurotoxicity and liver injury. Systematically utilizing GeneCards, OMIM and other databases and through Cytoscape tools, we identified potential and core targets (including EGFR, CASP3, ESR1, PPARG, TP53, HSP90AA1, and PTGS2) associated with fungicides and brain injury or liver injury. GO and KEGG enrichment analyses indicate that these targets are associated with pathways related to cancer, the PI3K-Akt signaling pathway, organic cyclic compounds, and organic nitrogen compounds. Molecular docking simulations conducted using AutoDock confirmed the high-affinity binding interactions between the fungicides and key target proteins. Conclusions: This study provides a theoretical foundation for understanding the molecular mechanisms underlying the neurotoxicity and hepatotoxicity induced by Hexaconazole, Propiconazole, and Prothioconazole, while establishing a foundational framework for the development of prevention and treatment strategies related to triazole pesticide-associated brain and liver injuries. Our findings underscore the potential risks these three pesticides pose to brain and liver health, highlighting the need for further epidemiological and clinical research in the future.

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Exploring antithrombotic mechanisms and effective constituents of Lagopsis supina using an integrated strategy based on network pharmacology, molecular docking, metabolomics, and experimental verification in rats

Cited by 3 publications

References 60 publications

Rapid Characterization of the Potential Active of Sinomenine in Rats by Ultra‐High‐Performance Liquid Chromatography‐Quadrupole‐Exactive Orbitrap Mass Spectrometry and Molecular Docking

Rapid Characterization of the Potential Active of Sinomenine in Rats by Ultra‐High‐Performance Liquid Chromatography‐Quadrupole‐Exactive Orbitrap Mass Spectrometry and Molecular Docking

Hosta plantaginea (Lam.) Aschers flower modulates inflammation and amino acid metabolism by inhibiting NF-κB/MAPK/JAK-STAT/PI3K-Akt and AMPK pathways to alleviate benign prostatic hyperplasia in rats

Efficient analysis of the toxicity and mechanisms of Hexaconazole and two other triazole fungicides: insights from integrated network toxicology, molecular docking and bioinformatics data

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