[1]赵秀萍,马小娜,郭亚楠.基于网络药理学及分子对接探讨散结镇痛胶囊治疗子宫内膜异位症的分子机制[J].西部中医药,2024,37(02):77-82.[doi:10.12174/j.issn.2096-9600.2024.02.16]
　ZHAO Xiuping,MA Xiaona,GUO Yana.Exploration into the Molecular Mechanism of Sanjie Zhentong Capsulse in the Treatment of Endometriosis Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2024,37(02):77-82.[doi:10.12174/j.issn.2096-9600.2024.02.16]
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基于网络药理学及分子对接探讨散结镇痛胶囊治疗子宫内膜异位症的分子机制
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《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
37
期数:
2024年02期
页码:
77-82
栏目:
二次研究
出版日期:
2024-02-15

文章信息/Info

Title:
Exploration into the Molecular Mechanism of Sanjie Zhentong Capsulse in the Treatment of Endometriosis Based on Network Pharmacology and Molecular Docking
作者:
赵秀萍, 马小娜, 郭亚楠
北京中医药大学第三附属医院，北京 100029
Author(s):
ZHAO Xiuping, MA Xiaona, GUO Ya′na
The Third Affiliated Hospital of Beijing University of Traditional Chinese Medicine, Beijing 100029, China
关键词:
子宫内膜异位症; 网络药理学; 分子对接; 散结镇痛胶囊; 分子机制
Keywords:
endometriosis; network pharmacology; molecular docking; capsule; molecular mechanism
分类号:
R711.11
DOI:
10.12174/j.issn.2096-9600.2024.02.16
文献标志码:
A
摘要:
目的基于网络药理学及分子对接挖掘散结镇痛胶囊治疗子宫内膜异位症的有效成分、作用靶点、信号通路以探索其分子生物学机制。 方法通过TCMSP数据库检索散结镇痛胶囊的有效成分；检索子宫内膜异位症疾病相关靶点，得到散结镇痛胶囊和子宫内膜异位症的交集靶点；利用Cytoscape、STRING数据库构建蛋白互作用网络（protein-protein interaction，PPI）筛选核心蛋白；通过David数据库完成基因本体（gene ontology，GO）和京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomes，KEGG）富集分析；利用AutoDock完成关键成分与靶点分子对接验证。 结果筛选出散结镇痛胶囊54个化合物和943个靶点，内膜异位症靶点1088个，获得两者交集基因231个，筛选获得VEGFA、ALB、Akt1、MAPK3、SRC等45个核心靶点。分子对接显示β-谷甾醇与AKT1、SRC，紫檀芪与Akt1、MAPK3分子结合更稳定。 结论散结镇痛胶囊可通过多成分、多靶点、多通路协同作用治疗子宫内膜异位症，机制可能为有效成分及靶点作用于HIF-1信号通路、雌激素信号通路、TNF信号通路有关。
Abstract:
ObjectiveTo explore the main effective components, targets and signaling pathways of Sanjie Zhentong capsule in the treatment of endometriosis based on network pharmacology and molecular docking, and to explore its potential biological mechanism. MethodsThe effective components of Sanjie Zhentong capsule were searched through TCMSP database; The related targets of endometriosis were searched to obtain the intersection targets of Sanjie Zhentong capsule and endometriosis, The PPI network was constructed using Cytoscape and STRING databases to screen for core proteins; GO and KEGG enrichment analysis was completed by using David database; docking verification of key components and target molecules was performed using AutoDock. ResultsAll 54 compounds and 943 targets of Sanjie Zhentong capsule were screened, as well as 1088 targets of endome-triosis, 231 intersection genes, and 45 core targets including VEGFA, ALB, Akt1, MAPK3 and SRC. Molecular docking showed that β-sitosterol and Akt1, SRC and pterostilbene had a more stable binding with AKT1 and MAPK3 molecules. ConclusionSanjie Zhentong capsule could treat endometriosis through multi-component, multi-target and multi-channel synergy, and its mechanism may be related to the effects of effective components and targets on HIF-1 signaling pathway, estrogen signaling pathway and TNF signaling pathway.

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备注/Memo

备注/Memo:
赵秀萍（1984—），女，硕士学位，主治医师。研究方向：子宫内膜异位症与不孕不育相关疾病的中西医结合治疗。北京中医药大学新教师基金（2021-JYB-XJSJJ-HT-01）。
更新日期/Last Update: 2024-02-15