| 王桂宁,彭涛,张超,等.基于分子对接技术分析三黄汤治疗湿热下注型痔疮的机制[J].安徽医药,2025,29(2):405-408. |
| 基于分子对接技术分析三黄汤治疗湿热下注型痔疮的机制 |
| The mechanism of Sanhuang decoction in treating hemorrhoids with damp-heat based on molecular docking |
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| DOI：10.3969/j.issn.1009-6469.2025.02.040 |
| 中文关键词: 痔 分子对接技术 网络药理分析 三黄汤 湿热下注证 |
| 英文关键词: Hemorrhoids Molecular docking technology Network pharmacological analysis Sanhuang decoction Syndrome of dampness-heat diffusing downward |
| 基金项目:河北省中医药管理局科研计划项目( 2021377) |
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| 中文摘要: |
| 目的基于网络药理学及分子对接技术分析三黄汤治疗湿热下注型痔疮的机制。方法检索出三黄汤中的活性成分，筛选出作用基因靶点，进行三黄汤与湿热下注型痔疮的共同靶点的京都基因与基因组百科全书( KEGG)富集分析，构建出三黄汤的药物 -活性成分 -作用靶点的网络；最后通过分子对接技术进行活性成分和关键靶点亲和力的验证。结果用 TCMSP数据库共筛出三黄汤与湿热下注型痔疮的 25个潜在靶点和 5个活性成分。网络药理学分析显示，表小檗碱、对香豆酸、 β-谷甾醇、儿茶素、 6-甲氧基柚皮素可作用于 NOS2、CAT、ALB、AKT1和 ESR1这 5个关键核心靶点，通过甲状腺激素信号通路、鞘脂类信号通路等发挥治疗痔疮的作用。分子对接分析显示，三黄汤的 5个核心活性成分与 5个关键靶点具有较高的结合活性。结论三黄汤主要通过多成分 -多靶点 -多通路过程治疗痔疮，其中 NOS2、CAT、ALB、AKT1和 ESR1是三黄汤治疗湿热下注型痔疮的主要作用基因靶点。 |
| 英文摘要: |
| Objective The mechanism of Sanhuang decoction in treating hemorrhoids with damp-heat was analyzed based on net-work pharmacology and molecular docking.Methods The active ingredients in Sanhuang decoction were retrieved, the gene targets were screened, the common targets of Sanhuang decoction and hemorrhoids were enriched by Kyoto Encyclopedia of Genes and Ge-nomes (KEGG), and the drug-active ingredient-target network of Sanhuang decoction was constructed. Finally, affinity between the ac-tive ingredients and key targets was verified by molecular docking.Results A total of 25 potential targets and 5 active components of Sanhuang decoction and damp-heat hemorrhoids were screened using TCMSP database. Network pharmacological analysis results showed that epigberine, p-Coumaric acid, β-sitosterol, catechin, 6-methoxynaringin could act on the five key core targets, NOS2, CAT,ALB, AKT1 and ESR1, and play a role in the treatment of hemorrhoids through thyroid hormone signaling pathway and sphingolipid sig-naling pathway. Molecular docking analysis results showed that five core active components of Sanhuang decoction had high binding activity with five key targets.Conclusion Sanhuang decoction mainly treats hemorrhoids through multi-component, multi-target, and multi-pathway process, in which NOS2, CAT, ALB, AKT1 and ESR1 are the main gene targets of Sanhuang decoction in treating hem-orrhoids with damp-heat. |
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