Analysis of in Vitro Activity and Mechanism of Dunhuang Yifang Daxiefei Decoction on Pneumonia Based on Chemical Bioinformatics
10.13748/j.cnki.issn1007-7693.20222297
- VernacularTitle:敦煌医方大泻肺汤对肺炎的体外活性及其作用机制的化学生物信息学分析
- Author:
Jia LIN
1
,
2
;
Xiaojie JIN
1
,
3
,
4
;
Chenghao LI
5
,
6
;
Ruifeng WANG
5
,
6
;
Yehu HOU
5
,
6
;
Yixi ZHANG
1
,
2
;
Hao LIU
1
,
2
;
Min ZHANG
1
,
2
;
Juan YAO
1
,
2
;
Jintian LI
7
;
Yongqi LIU
4
,
5
Author Information
1. Gansu University of Chinese Medicine School of Pharmacy；Gansu University of Chinese Medicine Northwest Collaborative Innovation Center for Traditional Chinese Medicine Co-constructed by Gansu Province &
2. MOE of PRC
3. MOE of PRC；Gansu University of Chinese Medicine Gansu University Key Laboratory for Molecular Medicine &
4. Chinese Medicine Prevention and Treatment of Major Diseases；Gansu University of Chinese Medicine Dunhuang Key Laboratory of Medicine and Transformation, Ministry of Education, Lanzhou 730000, China
5. Gansu University of Chinese Medicine Gansu University Key Laboratory for Molecular Medicine &
6. Chinese Medicine Prevention and Treatment of Major Diseases
7. Gansu University of Chinese Medicine Dunhuang Key Laboratory of Medicine and Transformation, Ministry of Education, Lanzhou 730000, China
- Publication Type:Journal Article
- Keywords:
Dunhuang prescription； Daxiefei decoction ； pneumonia；complex network analysis； chemical bioinformatics method ； mechanism
- From:
Chinese Journal of Modern Applied Pharmacy
2024;41(7):871-886
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVE :To explore the effectiveness, potential mechanism and compatibility characteristics of efficacy groups of Dunhuang medical prescription Daxiefei decoction in preventing and treating pneumonia based on chemical bioinformatics method.
METHODS
To study the effect of Daxiefei decoction freeze-dried powder solution on the proliferation activity of lung epithelial cells through cell experiments. Daxiefei decoction was divided into three groups: clearing away heat group, resolving phlegm group, and nourishing Yin group according to its efficacy characteristics. The chemical components of Daxiefei decoction were obtained by TCMSP database and literature search, and the targets were predicted in Swiss Target Prediction database. Pneumonia disease targets were obtained by DrugBank, TTD, Genecards and DisGeNET databases. STRING database and Cytoscape were used to construct the intersection target interaction network and "drug-component-target- pathway" network and DAVID database was used for KEGG pathway enrichment analysis. The network was used to analyze the scientific connotation of the compatibility of efficacy groups. Furthermore, molecular docking was used to evaluate the target-compound affinity and molecular dynamics was used to explore the dynamic molecular mechanism.
RESULTS
Cell experiments showed that Daxiefei decoction can maintain the proliferation of lung epithelial cells, reverse the decrease of mitochondrial activity induced by LPS and reduce apoptosis. Complex network analysis showed that the pathways enriched by the three functional groups contained in Daxiefei decoction were mainly distributed in two modules: inflammation regulation and reducing airway mucus hypersecretion. Each module was connected by a common target gene and had its own focus. The results of molecular docking showed that the components quercetin, baicalein, isorhamnetin etc. might be the effective multi-target components of Daxiefei decoction. SRC, EGFR, PPARA etc. had good affinity with each potential active component, which might be a potential target of Daxiefei decoction for preventing and treating pneumonia. Molecular dynamics simulation showed that the potential active component quercetin formed stable intermolecular interactions with SRC.
CONCLUSION
This study initially reveal the material basis and molecular mechanism of Daxiefei decoction in the prevention and treatment of pneumonia. It also explores the scientific connotation of Daxiefei decoction in the prevention and treatment of pneumonia with different efficacy groups, and its modern development and clinical application provide chemical bioinformatics basis.
