基于网络药理学和分子对接技术分析加味胶七散治疗溃疡性结肠炎的作用机制
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R285

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国家自然科学基金项目(82474408);国家自然科学基金青年项目(82304982);国家重点研发计划“中医药现代化”重点专项(2022YFC3501302);刘凤斌广东省名中医传承工作室(粤中医办函[2020] 1号)


Analysis of the Mechanism of Action of Modified Jiaoqi Powder in Treating Ulcerative Colitis Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:基于网络药理学与分子对接技术分析加味胶七散治疗溃疡性结肠炎的作用机制。方法:通过TCMSP、HERB数据库获取加味胶七散的活性成分并预测对应靶点,利用SwissADME、PubChem数据库检索溃疡性结肠炎的相关靶点,将药物靶点与疾病靶点取交集,使用STRING平台构建蛋白互作(PPI) 网络,使用Cytoscape软件分析共同靶点,采用RStudio平台对交集靶点进行基因本体(GO) 功能及京都基因与基因组百科全书(KEGG) 通路富集分析;并采用AutoDock Tools软件进行分子对接验证。结果:获得中药有效成分三七8个、黄芪20个、茯苓15个、马鞭草12个、阿胶3个,对应靶点426个,获得疾病靶点1 118个,药物疾病交集靶点146个。获得核心活性成分为槲皮素、山柰酚、β-谷甾醇、豆甾醇、木犀草素等,关键靶点为肿瘤坏死因子(TNF)、白细胞介素-6 (IL-6)、蛋白激酶B1 (AKT1)、转录因子AP-1 亚基(JUN)、白蛋白(ALB)、白细胞介素-1β (IL-1β)、肿瘤蛋白p53 (TP53)。GO分析显示交集靶点主要富集于调节免疫响应、引发炎症反应、促进组织的修补及增加细胞繁殖等方面。KEGG分析显示交集靶点主要富集于磷脂酰肌醇3-激酶(PI3K) -AKT信号通路、TNF信号通路、脂质代谢与动脉粥样硬化等信号通路。核心活性成分与关键靶点的分子对接结合能均<0 kcal/mol。结论:加味胶七散可能是通过槲皮素、山柰酚、β-谷甾醇、豆甾醇、木犀草素等活性成分,调控PI3K-AKT、TNF、IL-6等信号通路,作用于TNF、AKT1、JUN等关键靶点,影响信号传导、炎症反应、凋亡调控等多个生物过程治疗溃疡性结肠炎。

    Abstract:

    Abstract:Objective:To analyze the mechanism of action of modified Jiaoqi Powder in the treatment of ulcerative colitis using network pharmacology and molecular docking technology. Methods:Active ingredients of modified Jiaoqi Powder were identified and their corresponding targets predicted using the TCMSP and HERB databases. Relevant targets for ulcerative colitis were retrieved from the SwissADME and PubChem databases. The intersection of drug targets and disease targets was determined,and a protein-protein interaction( PPI) network was constructed using the STRING platform. Cytoscape software was used to analyze common targets, and the RStudio platform was employed to perform Gene Ontology (GO) functional and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses on the intersecting targets;molecular docking validation was conducted using AutoDock Tools software. Results:The active ingredients of Chinese medicines were obtained as follows: Notoginseng Radix et Rhizoma (8), Astragalli Radix (20),Poria (15),Verbenae Herba (12),and Asini Corii Colla (3),corresponding to 426 targets,1 118 disease targets,and 146 drug-disease intersection targets. Core active components included quercetin,kaempferol,β -sitosterol,stigmasterol,and luteolin,among others. Core targets included tumor necrosis factor( TNF),interleukin- 6 (IL-6),protein kinase B1 (AKT1),activator protein-1 subunit (JUN),albumin (ALB),interleukin-1β (IL- 1β), and tumor protein p53 (TP53). GO analysis indicated that the intersecting targets are primarily enriched in regulating immune responses, inducing inflammatory reactions, promoting tissue repair, and enhancing cell proliferation. KEGG analysis showed that the intersecting targets were primarily enriched in the phosphoinositide 3- kinase (PI3K)-AKT signaling pathway, the TNF signaling pathway, lipid metabolism and atherosclerosis signaling pathway,and the IL-6 signaling pathway. The molecular docking binding energies between the core active components and key targets were all < 0 kcal/mol. Conclusion: Modified Jiaoqi Powder may exert its effects through active components such as quercetin,kaempferol,β-sitosterol,stigmasterol,and luteolin,to regulate signaling pathways such as PI3K-AKT, TNF, and IL-6, acting on key targets including TNF, AKT1, and JUN, thereby treating ulcerative colitis by influencing multiple biological processes such as signal transduction,inflammatory responses,and apoptosis regulation.

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李龙,刘伟萍,陈璟铭,李翔,刘凤斌.基于网络药理学和分子对接技术分析加味胶七散治疗溃疡性结肠炎的作用机制[J].新中医,2026,58(15):88-97

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  • 在线发布日期: 2026-08-05
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