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探索:跨多种疾病的网络药理学与分子对接分析的治疗潜力。

Exploring the Therapeutic Potential of : A Network Pharmacology and Molecular Docking Analysis Across Multiple Diseases.

作者信息

Park Jinyoung, Yasir Muhammad, Han Eun-Taek, Han Jin-Hee, Park Won Sun, Choe Jongseon, Chun Wanjoo

机构信息

Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon 24341, Republic of Korea.

Department of Medical Environmental Biology and Tropical Medicine, Kangwon National University School of Medicine, Chuncheon 24341, Republic of Korea.

出版信息

Curr Issues Mol Biol. 2025 May 3;47(5):329. doi: 10.3390/cimb47050329.

DOI:10.3390/cimb47050329
PMID:40699728
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12110064/
Abstract

(RG), a fundamental herb in traditional Chinese medicine belonging to the Orobanchaceae family, has been widely used for centuries due to its diverse therapeutic properties, including promoting blood circulation, enhancing immunity, managing diabetes, reducing inflammation, and supporting kidney function. Despite its traditional significance, scientific studies on RG's therapeutic mechanisms remain limited, and its underlying pharmacological pathways are not extensively elucidated. This study employed network pharmacology and molecular docking to identify RG's active compounds and investigate their therapeutic potential in allergy, anemia, diabetes, and menopause. From an initial pool of 122 compounds, 50 bioactive compounds were screened based on bioavailability and drug-likeness, resulting in 40 active compounds and 11 target proteins closely associated with these conditions. Key active compounds identified included iridoid glycosides (rehmaglutin A, B, C, D, jioglutin A, B, C, jioglutolide) and other bioactive molecules such as caffeic acid, geraniol, 5-hydroxytryptamine, melatonin, and rhodioloside. Molecular docking technology was employed to verify the stable binding of target proteins with active compounds. Protein-protein interaction (PPI) analysis revealed that RG's core target proteins are central to pathways regulating inflammation, cell survival, apoptosis, and immune response. Enrichment analyses demonstrated that RG's target proteins intersect significantly with pathways including the AGE-RAGE signaling pathway in diabetic complications, IL-17, HIF-1 signaling, and neuroactive ligand-receptor interactions, all of which are essential in managing diabetes and menopause symptoms. These findings underscore RG's multi-target therapeutic potential, particularly in modulating immunity, metabolism, and inflammation. This study highlights RG's potential as a therapeutic agent and provides a framework for future research to further elucidate its mechanisms and support the development of targeted drugs based on RG's active compounds.

摘要

红景天(RG)是传统中药中的一种重要草药,属于列当科,由于其具有多种治疗特性,包括促进血液循环、增强免疫力、控制糖尿病、减轻炎症和支持肾功能,已被广泛使用了几个世纪。尽管其具有传统意义,但关于红景天治疗机制的科学研究仍然有限,其潜在的药理途径也没有得到广泛阐明。本研究采用网络药理学和分子对接技术来鉴定红景天的活性化合物,并研究它们在过敏、贫血、糖尿病和更年期方面的治疗潜力。从最初的122种化合物中,根据生物利用度和药物相似性筛选出50种生物活性化合物,得到40种活性化合物和11种与这些病症密切相关的靶蛋白。鉴定出的关键活性化合物包括环烯醚萜苷(红景天苷A、B、C、D,交让木苷A、B、C,交让木醇苷)以及其他生物活性分子,如咖啡酸、香叶醇、5-羟色胺、褪黑素和红景天苷。采用分子对接技术验证靶蛋白与活性化合物的稳定结合。蛋白质-蛋白质相互作用(PPI)分析表明,红景天的核心靶蛋白是调节炎症、细胞存活、凋亡和免疫反应途径的核心。富集分析表明,红景天的靶蛋白与糖尿病并发症中的AGE-RAGE信号通路、IL-17、HIF-1信号通路和神经活性配体-受体相互作用等途径有显著交集,所有这些途径在控制糖尿病和更年期症状方面都至关重要。这些发现强调了红景天的多靶点治疗潜力,特别是在调节免疫、代谢和炎症方面。本研究突出了红景天作为治疗剂的潜力,并为未来研究提供了一个框架,以进一步阐明其机制,并支持基于红景天活性化合物的靶向药物的开发。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b45e/12110064/bc97f72f8a2e/cimb-47-00329-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b45e/12110064/c61c7eea3758/cimb-47-00329-g001.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b45e/12110064/bc97f72f8a2e/cimb-47-00329-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b45e/12110064/c61c7eea3758/cimb-47-00329-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b45e/12110064/0bce1c9c382c/cimb-47-00329-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b45e/12110064/91894120a54a/cimb-47-00329-g003.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b45e/12110064/bc97f72f8a2e/cimb-47-00329-g005.jpg

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