| 黄赞澈,王晓翔,任宁,章勤.基于网络药理学和分子对接探究芪竭颗粒“异病同治”子宫内膜异位症和盆腔炎的作用机制[J].浙江中西医结合杂志,2025,35(2): |
| 基于网络药理学和分子对接探究芪竭颗粒“异病同治”子宫内膜异位症和盆腔炎的作用机制 |
| To explore the mechanism of Qijie granules in treating endometriosis and pelvic inflammatory disease with concept of “treating different diseases with same method” based on network pharmacology and molecular docking |
| 投稿时间：2024-06-01 修订日期：2024-09-09 |
| DOI： |
| 中文关键词: 芪竭颗粒，异病同治，子宫内膜异位症，盆腔炎，网络药理学，分子对接 |
| 英文关键词:Qijie granules, treating different diseases with same method, endometriosis, Pelvic inflammation disease, network pharmacology, molecular docking |
| 基金项目:《中医药治疗妇科内分泌与代谢性疾病创新团队》（项目编号：2022SJCXTD） |
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| 中文摘要: |
| 摘要 目的 以浙江何氏妇科经典方“芪竭颗粒”为核心，联合网络药理学和分子对接技术，预测芪竭颗粒异病同治“子宫内膜异位症”和“盆腔炎”的潜在靶点和分子机制。
方法 通过使用中药系统药理学数据库与分析平台(TCMSP)数据库收集芪竭颗粒组方药物的所有化学成分，通过UniProt数据库获取药物作用靶点，通过DisGeNET、GeneCards和OMIM数据库筛选与子宫内膜异位症和盆腔炎相关的靶点，将药物有效成分作用靶点与疾病靶点比对筛选后，构建药物和疾病交集靶点的PPI网络图并进一步聚焦“药材-成分-靶点-疾病”，对核心靶点进行GO功能富集和KEGG通路富集，并进行分子对接分析。
结果 共筛选出芪竭颗粒112个活性成分和 629个潜在作用靶点。子宫内膜异位症、盆腔炎相关靶点分别为1259、4559 个，复方异病同治疾病的交集基因187个，其中SRC、MAPK3、TP53、MAPK1、JUN等靶点可能与异病同治密切相关，芪竭颗粒异病同治主要涉及AGE/RAGE、PI3K-Akt、TNF、MAPK、IL-17、HIF-1等信号通路。将筛选的 5个有效成分，5个靶点蛋白进一步进行分子对接验证，结果显示Dracorubin与MAPK3结合最紧密。
结论 本文通过网络药理学初步挖掘了芪竭颗粒“异病同治”子宫内膜异位症和盆腔炎的药效物质基础、关键作用靶点和相关分子生物学途径，可为其活性成分研究和临床广泛应用提供理论基础，并为后续的实验开展提供可行方向。 |
| 英文摘要: |
| Abstract
Objective: To explore the potential targets and molecular mechanisms of Qijie granules, core of the study with the identification of Heshi classic gynecological prescription, for endometriosis and pelvic inflammatory disease by applying network pharmacology and molecular docking technology.
Methods: The active components and targets of Qijie granules were searched through TCMSP database, and the target names were standardized by UniProt database. Genes of endometriosis and pelvic inflammatory disease were screened by DisGeNET, GeneCards and OMIM database. After comparison and screening of the “drug-active ingredient-disease-target” network, the PPI diagram were further focused. Gene Ontology ( GO) function enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were carried out , followed by molecular docking analysis.
Outcomes: A total of 112 active ingredients and 629 potential targets of Qijie granules were spotted. There were 1259 and 4559 targets related to endometriosis and pelvic inflammatory disease, respectively. And among the 187 intersection genes, SRC, MAPK3, TP53, MAPK1 and JUN, etc. may play an important role in the treatment. The signaling pathway of AGE/RAGE、PI3K-Akt、TNF、MAPK、IL-17、HIF-1 may also have important connections as fo the mechanism. The top 5 active ingredients and top 5 target proteins were further verified by molecular docking, the results of which showed that Dracorubin and MAPK3 were most tightly bound.
Conclusions: Through network pharmacology, this paper preliminarily explored the pharmacodynamic material basis, key targets and related molecular biological pathways of Qijie granules for the "simultaneous treatment of different diseases", which are of great significance for providing a theoretical basis for further research and widespread clinical application, and offering a feasible direction in subsequent experiments. |
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