Mechanism of effective ingredients of Dingqing tablets in the treatment of leukemia based on network pharmacology and molecular docking technology
10.12206/j.issn.2097-2024.202401073
- VernacularTitle:基于网络药理学和分子对接技术探究定清片活性成分治疗白血病的作用机制
- Author:
Jing CHEN
1
;
Ruihua HE
;
Yue WENG
;
Yi XU
;
Jing LIU
;
Jin HUANG
Author Information
1. 上海中医药大学附属岳阳中西医结合医院药学部,上海 200437
- Keywords:
Dingqing tablets;
leukemia;
network pharmacology;
molecular docking;
mechanism
- From:
Journal of Pharmaceutical Practice and Service
2024;42(11):479-486
- CountryChina
- Language:Chinese
-
Abstract:
Objective To explore the material basis and mechanism of the Chinese medicine Dingqing tablets in the treatment of leukemia.Methods The potential active ingredients of Dingqing tablets were retrieved through TCMSP and HERB Database and the targets of herbs were screened by Swiss TargetPrediction databases.The treatment targets of leukemia were searched from the GeneCards,OMIM and Disgenet databases.The protein-protein interaction network was used to construct the interactive target regulation function of Dingqing tablets and leukemia by STRING software,and the core subnetworks were filtered by the MCODE plug-in.A component-target pathway network was constructed by GO and KEGG enrichment analysis of the highest scoring Gene cluster 1 gene in the DAVID database.Molecular docking of the active components and core targets of Dingqing tablets was performed by AutoDock and the results were visualized.Results A total of 82 active ingredients and 439 targets of action of Dingqing tablets,and 1 878 leukemia-related targets were obtained through database retrieval,in which 169 common targets of active ingredients and diseases were mapped.Based on the degree values,the main active ingredients were determined as quercetin,luteolin,kaempferol,etc.The PPI core network indicated that the key targets for treating leukemia included TP53,MMP9,TNF,AKT1,CASP3,etc.The gene enrichment analysis of sub-networks and the component-target pathway network diagram showed that Dingqing tablets might exert therapeutic effects on leukemia by regulating signaling pathways such as TNF and IL-17.The molecular docking results showed fairly strong binding activity between the active ingredients and the targets.Conclusion The active ingredients of Dingqing tablets may participate in TNF,IL-17,and other signaling pathways by regulating genes such as TP53,AKT1,and CASP3,thereby exerting therapeutic effects on leukemia.
