Network pharmacology analysis and molecular docking verification of the mechanism of Zhenqi Fuzheng Capsule in the adjuvant treatment treatment of AIDS
10.3760/cma.j.cn115398-20220926-00363
- VernacularTitle:贞芪扶正胶囊辅助治疗艾滋病作用机制的网络药理学分析及分子对接验证
- Author:
Shengxing CAI
1
;
Kaining WANG
;
Yifang LOU
;
Xiaonan HU
;
Yanhong WANG
;
Pei ZHOU
;
Hao GU
;
Xiaoping ZHANG
;
Jian WANG
;
Guojian GAO
;
Yufeng ZHAO
Author Information
1. 中国中医科学院中医药数据中心数据分析与应用研究室，北京 100700
- Keywords:
Acquired immunodeficiency syndrome;
Zhenqi Fuzheng Capsules;
Network pharmacology;
Molecular docking simulation
- From:
International Journal of Traditional Chinese Medicine
2023;45(6):736-742
- CountryChina
- Language:Chinese
-
Abstract:
Objective:To analyze the molecular mechanism of Zhenqi Fuzheng Capsules in the adjuvant treatment of AIDS by network pharmacology method and molecular docking technology.Methods:The active components and targets of Zhenqi Fuzheng Capsules were obtained through TCMSP, and the AIDS-related targets were obtained through GeneCards, OMIM and DrugBank databases. The intersection target PPI network was constructed through STRING 11.5 database, and Cytoscape 3.9.1 software was used for network topology analysis; Metascape database was used for GO function and KEGG pathway enrichment analysis of core targets; Cytoscape 3.9.1 was used to construct Zhenqi Fuzheng Capsules component-target-pathway network; Autodock Tools software was used to carry out molecular docking of core targets and active components.Results:Totally 31 active components and 180 targets of Zhenqi Fuzheng Capsules were screened out. TNF, IL6, AKT1, IL1B, TP53, VEGFA, RELA, EGFR and CASP3 were identified as the core targets. GO functional enrichment analysis obtained 1 436 biological processes, 53 cellular components, and 117 molecular functions. KEGG pathway enrichment analysis obtained 167 pathways, which were related to pathways in cancer, AGE-RAGE signaling pathway in diabetic complications, and IL-17 signaling pathway was closely related. Molecular docking results showed that core targets such as AKT1 and TNF had good binding activity to quercetin, kaempferol, and luteolin.Conclusion:The main active components of Zhenqi Fuzheng Capsules in the adjuvant treatment of AIDS are quercetin, kaempferol and luteolin, which may treat AIDS through the IL-17 signaling pathway.
