Study on the mechanism of Polygoni Cuspidati Rhizoma in the treatment of rheumatoid arthritis based on network pharmacology and molecular docking
10.3760/cma.j.cn115398-20200326-00325
- VernacularTitle:基于网络药理学和分子对接法探讨虎杖干预类风湿关节炎作用机制
- Author:
Yanli LI
;
Wei LIU
;
Peng WANG
;
Zhiwei WANG
;
Ping XIA
;
Jing FENG
- From:
International Journal of Traditional Chinese Medicine
2021;43(2):161-167
- CountryChina
- Language:Chinese
-
Abstract:
Objective:To explore the molecular mechanism of Polygoni Cuspidati Rhizoma in the treatment of rheumatoid arthritis (RA). Methods:TCMSP database was uesed to screen the active ingredients of Polygoni Cuspidati Rhizoma and predict related targets. The therapeutic targets for RA were predicted by GeneCards database. By collecting the intersection of the rapeutic targets of Polygoni Cuspidati Rhizoma and RA, the therapeutic targets of Polygoni Cuspidati Rhizoma for the treatment of RA were obtained. Then Cytoscape 3.7.2 was used to construct a "drug-active ingredient-target-disease" network diagram. The therapeutic targets of Polygoni Cuspidati Rhizoma for treating RA were imported into the STRING database for protein-protein interaction analysis. The core targets of Polygoni Cuspidati Rhizoma for the treatment of RA were screened out by R language. And the DAVID online database and R language were used to perform GO molecular function enrichment analysis and KEGG pathway enrichment analysis. At last, Autodock Vina software was used for molecular docking of active ingredients and the top five targets. Results:The active ingredients of Polygoni Cuspidati Rhizoma were screened and corresponding to 203 targets. 4 424 target genes related to RA were retrieved in GeneCards database, and 139 targets of Polygoni Cuspidati Rhizoma intervening RA were obtained after intersection. Protein interaction analysis suggested that AKT1, TP53, JUN, MAPK1, RELA were the core targets. GO enrichment analysis on common targets obtained 35 molecular functions including ATP binding, zinc ion binding, and transcription factor activity, etc. KEGG enrichment analysis obtained a total of 117 signaling pathways related to Polygoni Cuspidati Rhizoma for RA, including the PI3K-Akt signaling pathway, the TNF signaling pathway, and pathways related to in cancer. Molecular docking showed that the active ingredients were better docked with AKT1, TP53, JUN, MAPK1 and RELA, and physciondiglucoside had a good binding ability with JUN. Conclusion:Based on network pharmacology and molecular docking, the mechanism of Polygoni Cuspidati Rhizoma in the treatment of RA is discussed, which provides a reference for pharmacological experiment and drug developmen of new herbal medicine.
