| Yu Jiaolong,Li Xianhai,Liu Yao,Wei Tanjun,Chen Fei,Zhang Delin,Zhang Runfeng,Potential mechanisms of Ganmai Dazao Decoction for treating insomnia： an integration of network pharmacology， molecular docking， and molecular dynamics simulation[J].SICHUAN MENTAL HEALTH,2025,(6):519-527 |
| Potential mechanisms of Ganmai Dazao Decoction for treating insomnia： an integration of network pharmacology， molecular docking， and molecular dynamics simulation |
DOI：10.11886/scjsws20250308001 |
| English keywords:Ganmai Dazao Decoction Insomnia Network pharmacology Molecular docking Molecular dynamics |
| Fund projects:成都医学院校级科研项目（项目名称：数据挖掘结合生信分析探讨传统方药治疗失眠的作用机制及潜在药物预测，项目编号：CYZYB23-01） |
| Author Name | Affiliation | Postcode | | Yu Jiaolong | The Affiliated Hospital of Southwest Medical University, Luzhou 646000, China
Sichuan Mental Health Center·The Third Hospital of Mianyang, Mianyang 621000, China | 621000 | | Li Xianhai | Dazhou Integrated TCM & Western Medicine Hospital, Dazhou 635000, China
Chengdu Medical College, Chengdu 610500, China | 610500 | | Liu Yao | Dazhou Integrated TCM & Western Medicine Hospital, Dazhou 635000, China
Chengdu Medical College, Chengdu 610500, China | 610500 | | Wei Tanjun | Dazhou Integrated TCM & Western Medicine Hospital, Dazhou 635000, China
Chengdu Medical College, Chengdu 610500, China | 610500 | | Chen Fei | Dazhou Integrated TCM & Western Medicine Hospital, Dazhou 635000, China
Chengdu Medical College, Chengdu 610500, China | 610500 | | Zhang Delin | Affiliated Hospital of Zunyi Medical University, Zunyi 563000, China | 563000 | | Zhang Runfeng* | The Affiliated Hospital of Southwest Medical University, Luzhou 646000, China
Mianyang 404 Hospital, Mianyang 621000, China | 621000 |
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| Background Insomnia， a common sleep disorder， is robustly associated with cardiovascular diseases， diabetes， and psychiatric disorders， substantially impairing quality of life. Although clinically commonly used medications are effective， long-term use may lead to drug resistance and dependence. While the efficacy of Ganmai Dazao Decoction in improving insomnia is definite， its underlying molecular mechanisms remain unclear.Objective To explore the active ingredients and core targets of Ganmai Dazao Decoction in the treatment of insomnia， systematically reveal its potential molecular pharmacological mechanism， and to provide references for clinical application.Methods In November 2024， the active ingredients and related targets of Ganmai Dazao Decoction were screened from the INPUT database. Insomnia-related datasets were acquired from the Gene Expression Omnibus （GEO） database， followed by differential expression analysis using GEO2R to identify differentially expressed genes （DEGs） associated with insomnia. The shared targets were obtained through Venn diagrams， and the protein-protein interaction （PPI） network was constructed using the STRING database and Cytoscape 3.9.1. Enrichment analyses were conducted on the shared targets using Gene Ontology （GO） and the Kyoto Encyclopedia of Genes and Genomes （KEGG）. The top 3 key active ingredients and the top 10 core targets in terms of node degree values were selected. Molecular docking and molecular dynamics simulation of receptors and ligands were performed using AutoDock 4.4.6， and the results were visualized using Pymol 3.0.3 to further verify the stability of the receptor-ligand complex system.Results A total of 337 active ingredients and 5 265 drug-related targets in Ganmai Dazao Decoction were retrieved， along with 1 061 insomnia-related DEGs. 287 shared targets were identified between Ganmai Dazao Decoction and insomnia. The traditional Chinese medicine-active ingredients-shared targets-disease network showed that quercetin， catechins and kaempferol were the key components of Ganmai Dazao Decoction in treating insomnia. These three components alleviate insomnia by acting on ten core targets， including nuclear factor kappa B inhibitor alpha （NFKBIA）， fibronectin 1 （FN1）， interleukin-6 （IL6）， protein c-Fos （FOS）， histone acetyltransferase p300 （EP300）， histone deacetylase 1 （HDAC1）， transcription factor Jun （JUN）， heat shock protein HSP 90-alpha 1 （HSP90AA1）， glyceraldehyde 3-phosphate dehydrogenase （GAPDH）， and interleukin-1 beta （IL1β）. GO and KEGG enrichment analyses indicated that Ganmai Dazao Decoction may alleviate insomnia through the IL17 signaling pathways， lipid and atherosclerosis signaling pathways， and other mechanisms. The results of molecular docking demonstrated strong binding affinity between the 3 key components and the 10 core targets of Ganmai Dazao Decoction. Molecular dynamics simulations further confirmed the stability of the quercetin-GAPDH， catechin-HDAC1 and kaempferol-EP300 complexes.Conclusion The key components of Ganmai Dazao Decoction， namely quercetin， catechin， and kaempferol， exert therapeutic effects on insomnia by targeting 10 core proteins and modulating multiple pathways， including the IL17 signaling pathway， lipids and atherosclerotic-related pathways. ［Funded by Chengdu Medical College Level Scientific Research Project （number， CYZYB23-01）］ |
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