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基于网络药理学及分子对接技术探讨黄芩茶防治结直肠癌的药效物质基础及作用机制 被引量:10
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作者 王悦 申洁 +3 位作者 何倩 杨凯琳 何春年 肖培根 《中国中药杂志》 CAS CSCD 北大核心 2021年第23期6251-6260,共10页
结直肠癌是病死率较高的恶性肿瘤之一,黄芩茶干预对结直肠癌具有潜在的预防和治疗效果,黄酮类化合物是其含有的主要化合物,但药效物质基础及作用机制不清楚。该研究采用网络药理学和分子对接技术预测并分析黄芩茶防治结直肠癌的作用靶... 结直肠癌是病死率较高的恶性肿瘤之一,黄芩茶干预对结直肠癌具有潜在的预防和治疗效果,黄酮类化合物是其含有的主要化合物,但药效物质基础及作用机制不清楚。该研究采用网络药理学和分子对接技术预测并分析黄芩茶防治结直肠癌的作用靶点和信号通路。通过文献和FAFDrugs4平台检索并筛选黄芩茶黄酮类活性成分,SwissTargetPrediction、STITCH和TCMSP平台预测活性成分相关靶点,OMIM、TTD和GeneCards数据库搜集结直肠癌相关基因,取交集获取黄芩茶防治结直肠癌的潜在靶标,利用Metascape数据库进行GO功能富集和KEGG通路富集分析,Cytoscape软件构建蛋白相互作用(PPI)网络和"成分-靶点-疾病-通路"网络,分析获取核心靶点与关键成分,并利用AutoDock Vina软件对关键成分和核心靶点进行分子对接验证。结果显示,芹菜素、木犀草素、汉黄芩素和黄芩素等黄酮类活性成分可能是防治结直肠癌的关键活性成分,作用核心靶点包含TP53、AKT1、VEGFA、PIK3CA、SRC等;关键信号通路主要涉及PI3K-AKT、AGE-RAGE、p53、NF-κB、Wnt、Hippo和钙信号通路等。进一步的分子对接结果显示,4种关键成分与上述5种核心作用靶点的氨基酸残基以氢键方式展现出较强烈的结合能力。该研究初步揭示了黄芩茶防治结直肠癌的药效物质基础和潜在作用机制,并为黄芩茶的应用提供理论基础和科学依据。 展开更多
关键词 结直肠癌 黄芩茶 黄酮类成分 网络药理学 分子对接 作用机制
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Simultaneous determination of 15 flavonoids from different parts of Scutellaria baicalensis and its chemometrics analysis 被引量:11
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作者 Jie Shen Pei Li +5 位作者 Chun-nian He Hai-tao Liu Yan-ze Liu Xiao-bo Sun Rong Xu Pei-gen Xiao 《Chinese Herbal Medicines》 CAS 2019年第1期20-27,共8页
Objective: The aerial parts of Scutellaria baicalensis were used as Huangqin Tea for thousands of years and mainly contain flavonoids which contribute to its bioactivities. However, there is no appropriate quality eva... Objective: The aerial parts of Scutellaria baicalensis were used as Huangqin Tea for thousands of years and mainly contain flavonoids which contribute to its bioactivities. However, there is no appropriate quality evaluation method of Huangqin Tea, and three flavanones of isocarthamidin-7-O-β-D-glucuronide,carthamidin-7-O-β-D-glucuronide, and isoscutellarein-8-O-β-D-glucuronide with high contents in the aerial parts have never been defined quantitatively. Here, an HPLC-DAD method for simultaneous determination of 15 flavonoids and systematically compared their contents and distribution in the roots,stems, leaves, and flowers of S. baicalensis was established.Methods: Under the HPLC-DAD chromatographic conditions, 77 batches of samples of S. baicalensis were analyzed. Meanwhile, the chromatographic fingerprint of different parts of S. baicalensis was established.Subsequently, principal component analysis(PCA), orthogonal projections to latent structures discriminant analysis(OPLS-DA), and clustering heat map were performed based on the contents of 15 flavonoids in different parts of S. baicalensis.Results: The results showed significant differences in the contents and distributions of 15 flavonoids among the different parts of S. baicalensis. The chemical composition of stems showed some similarities to leaves, and their contents were all lower than leaves. The contents of isocarthamidin-7-O-β–glucuronide [(106.66 66 ± 22.68) mg/g], carthamidin-7-O-β-D-glucuronide [(19.82 ± 11.17) mg/g],and isoscutellarein-8-O-β-D-glucuronide [(3.10 ± 1.73) mg/g] were the highest in leaves. The content of apigenin-7-O-β-D-glucopyranoside and chrysin-7-O-β-D-glucuronide were the highest in flowers. The contents of baicalin, baicalein, wogonoside, wogonin, alpinetin, and oroxylin A were higher in roots than in other parts.Conclusion: The method was fully validated and could be effectively used to characterize the contents and distributions of main flavonoids in the different parts of S. baicalensis. It may lay a foundation to establish the quality evaluation system for Huangqin Tea. 展开更多
关键词 FLAVONOIDS HPLC huangqin tea Scutellaria baicalensis Georgi
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