基于网络药理学与分子对接探讨柴胡: ——丹参药对改善非酒精性脂肪性肝病的潜在作用机制

陈晨

doi:10.62177/fcdt.v2i4.1557

作者

陈晨昭通市医疗保险中心

DOI:

https://doi.org/10.62177/fcdt.v2i4.1557

关键词:

非酒精性脂肪性肝病, 网络药理学, 分子对接, 柴胡, 丹参

摘要

目的：基于网络药理学和分子对接分析柴胡-丹参药对改善非酒精性脂肪性肝病（NAFLD）的潜在作用机制。方法：通过TCMSP数据库筛选柴胡、丹参活性成分及作用靶点，在GeneCards、TTD和OMIM数据库获取NAFLD相关靶点。将药物与疾病靶点取交集，构建蛋白质相互作用网络及“药物-活性成分-交集靶点”网络，并进行GO、KEGG通路富集分析。选取主要活性成分与核心靶点进行分子对接。结果：共获得71个活性成分、227个药对作用靶点及4208个疾病相关靶点，取交集后得到178个候选靶点。槲皮素、木犀草素、山奈酚、丹参酮ⅡA和隐丹参酮可能为关键活性成分，AKT1、ESR1、EGFR、CASP3、BCL2等为核心靶点。GO、KEGG富集结果显示，交集靶点主要涉及脂质代谢、胰岛素应答、氧化应激、炎症反应及细胞凋亡，并富集于PI3K-Akt、TNF、NF-κB、MAPK、HIF-1及胰岛素抵抗等信号通路。分子对接结果显示，活性成分与核心靶点的结合能为−11.448～−6.175 kcal/mol，其中丹参酮ⅡA与AKT1的结合能最低。结论：柴胡-丹参药对可能通过多种活性成分协同作用于多个核心靶点，调控糖脂代谢、炎症反应、氧化应激及肝细胞凋亡，从而发挥改善NAFLD的潜在作用。

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