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| 基于网络药理学及分子对接的黄芩-苦参药对治疗结肠癌的作用机制研究* |
| Mechanism of Scutellaria baicalensis Georgi - Sophorae Flavescentis Radix Herbal Pair in Treatment of colon cancer Based on Network Pharmacology and Molecular Docking* |
| 投稿时间：2024-11-15 修订日期：2025-01-07 |
| DOI： |
| 中文关键词: 黄芩 苦参 结肠癌 网络药理学 分子对接 靶点预测 |
| 英文关键词: Scutellaria baicalensis Georgi Sophorae Flavescentis Radi Colon cancer SNetwork pharmacology SMolecular Docking Targets prediction |
| 基金项目:海南省自然科学基金(高层次人才项目)项目编号：819QN358；海南省自然科学基金(面上项目)项目编号：822RC847；海南省卫生健康科技创新联合项目项目编号：WSJK2024MS178 |
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| 中文摘要: |
| 目的 本研究基于网络药理学及分子对接方法,探讨黄芩-苦参治疗结肠癌的药理作用机制,为药物机制研究提供理论依据。方法 通过TCMSP平台获取黄芩-苦参主要化学成分及其作用靶标,通过Gene Cards数据库搜索获得结肠癌靶点,通过STRING数据库进行蛋白质互作分析,构建PPI网络图,通过Metascape数据库对靶点进行GO与KEGG富集分析,利用Cytoscape软件绘制“黄芩、苦参-结肠癌成分-靶点-通路”图,并对网络图进行拓扑分析。从PDB数据库中获得的靶蛋白晶体结构导入Autodock软件,对活性成分和靶蛋白进行分子对接分析。结果 通过数据库筛选获得黄芩-苦参47种有效成分及167个蛋白靶点,其中与结肠癌相关潜在靶点124个。黄芩-苦参治疗结肠癌的核心活性成分为木犀草素、黄芩素、刺芒柄花素、β-谷甾醇和豆甾醇等,通过调控TP53、JUN、AKT1、MAPK1、MAPK14等关键疾病靶点起到抗结肠癌的效果。GO功能分析发现2019个条目,KEGG通路分析发现330个条目。GO与KEGG富集分析结果显示：黄芩-苦参可能通过靶向PI3K /Akt信号通路治疗结肠癌。分子对接结果显示,黄芩-苦参药对活性成分与结肠癌关键靶点具有良好的结合能力。结论 本研究初步验证了黄芩-苦参治疗结肠癌的作用机制,并为黄芩-苦参的机制研究和临床应用提供理论基础。 |
| 英文摘要: |
| Abstract: Objective This study is based on network pharmacology and molecular docking methods, explores the pharmacological mechanisms of Scutellaria baicalensis Georg - Sophora flavescens Aiton in the treatment of colorectal cancer, providing a theoretical basis for drug mechanism research. Methods The main chemical components and targets of Scutellaria baicalensis Georg - Sophora flavescens Aiton were obtained from the TCMSP platform; colorectal cancer targets were identified through the GeneCards database; protein-protein interaction (PPI) analysis was conducted via the STRING database, and a PPI network diagram was constructed; the GO and KEGG pathway enrichment analyses of the targets were performed by the Metascape database, and the Cytoscape software was adopted to establish the network diagram of “Scutellaria baicalensis Georg, Sophora flavescens Aiton - Colorectal Cancer Components - Targets - Pathways”, which is followed by topological analysis of the network; the crystal structures of target proteins obtained from the PDB database were imported into Autodock software for molecular docking analysis between active components and target proteins. Results Through database screening, 47 active components and 167 protein targets of Scutellaria baicalensis Georg - Sophora flavescens Aiton were obtained, among which 124 potential targets were related to colon cancer. The core active ingredients of Scutellaria baicalensis Georg - Sophora flavescens Aiton in the treatment of colorectal cancer include luteolin, baicalein, formononetin, β-sitosterol, and stigmasterol. These components exert their anti-colorectal cancer effects by regulating key disease targets such as TP53, JUN, AKT1, MAPK1, and MAPK14. The GO functional analysis revealed 2019 entries, and the KEGG pathway analysis presented 330 entries. The results of GO and KEGG enrichment analysis suggest that Scutellaria baicalensis Georg - Sophora flavescens Aiton may treat colorectal cancer by targeting the PI3K/AKT signaling pathway. Molecular docking results demonstrate that the active ingredients of Scutellaria baicalensis Georg - Sophora flavescens Aiton exhibit good binding affinity with key colorectal cancer targets. |
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