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基于超高效液相色谱-质谱联用(UHPLC-MS/MS)法结合网络药理学和分子对接技术探究中药附子治疗再生障碍性贫血的潜在机制

Exploring the potential mechanism of Chinese herbal medicine Fuzi on aplastic anemia based on UHPLC-MS/MS method combined with network pharmacology and molecular docking.

作者信息

Wei Wenjian, Si Yuping, Li Zonghong, Yin Xuewei, Ma Guodong, Shi Jingbo, Li Changnian, Yu Liming, Zheng Wei, Wang Yan, Liu Kui, Xu Ruirong, Cui Siyuan

机构信息

First Clinical Medical College, Shandong University of Traditional Chinese Medicine, Jinan, Shandong, China.

Department of ophthalmology, Affiliated Eye Hospital of Shandong University of Traditional Chinese Medicine, Jinan, Shandong, China.

出版信息

Nat Prod Res. 2024 Aug 6:1-9. doi: 10.1080/14786419.2024.2386126.

Abstract

To reveal the potential mechanism of the effect of Chinese Herbal Medicine Fuzi on Aplastic anaemia (AA) according to the network pharmacology approach and molecular docking. According to Ultra High Performance Liquid Chromatography Mass Spectrometry (UHPLC-MS/MS), 146 chemical ingredients of Fuzi were obtained. By SwissADME online system analysis, a total of 55 compounds such as Magnoflorine, Scutellarein, Luteolin and Gingerol may be the main active components of Fuzi and 145 common targets related to AA were predicted. 17 targets such as MAPK1, AKT1 and GRB2 were considered as hub targets. KEGG and GO enrichment analysis obtained 122 signalling pathways and 950 remarkable results. These results suggested that Fuzi exerted pharmacological effects on AA mainly by regulating PI3K-Akt, MAPK and JAK-STAT signalling pathways and epithelial cell proliferation, cell differentiation, regulate energy production and other biological processes. Meanwhile, molecular docking results showed that the hub targets had good binding ability with the main active ingredients.

摘要

采用网络药理学方法和分子对接技术,揭示中药附子治疗再生障碍性贫血(AA)的潜在作用机制。通过超高效液相色谱-质谱联用技术(UHPLC-MS/MS),获得了附子的146种化学成分。经瑞士ADME在线系统分析,共55种化合物如木兰碱、黄芩素、木犀草素和姜辣素可能是附子的主要活性成分,并预测了145个与AA相关的常见靶点。将丝裂原活化蛋白激酶1(MAPK1)、蛋白激酶B1(AKT1)和生长因子受体结合蛋白2(GRB2)等17个靶点视为核心靶点。KEGG和GO富集分析得到122条信号通路和950个显著结果。这些结果表明,附子主要通过调节PI3K-Akt、MAPK和JAK-STAT信号通路以及上皮细胞增殖、细胞分化、调节能量产生等生物学过程对AA发挥药理作用。同时,分子对接结果显示核心靶点与主要活性成分具有良好的结合能力。

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