Study on the mechanism of Flos Puerariae and Semen Hoveniae in treatment of alcoholic liver injury based on network pharmacology and molecular docking.
10.3785/j.issn.1008-9292.2020.12.06
- Author:
Yanan WANG
1
;
Xiaoming YAN
2
;
Qingyu ZHANG
1
;
Aihua SONG
1
;
Fei HAN
1
Author Information
1. School of Pharmacy, Shenyang Pharmaceutical University, Shenyang 110016, China.
2. Department of Orthopedics, Jining Rencheng District People's Hospital, Jining 272000, Shandong Province, China.
- Publication Type:Journal Article
- Keywords:
Alcoholic liver injury;
Flos Puerariae and Semen Hoveniae;
Mechanism;
Molecular docking;
Network pharmacology
- MeSH:
Animals;
Computer Simulation;
Drugs, Chinese Herbal/therapeutic use*;
Lepidoptera/chemistry*;
Liver/drug effects*;
Liver Diseases, Alcoholic/therapy*;
Molecular Docking Simulation;
Phosphatidylinositol 3-Kinases/metabolism*;
Plant Extracts/therapeutic use*;
Rhamnaceae/chemistry*;
Signal Transduction/drug effects*
- From:
Journal of Zhejiang University. Medical sciences
2020;49(6):714-724
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVE:To explore the mechanism of Flos Puerariae and Semen Hoveniae in treatment of alcoholic liver injury (ALI) based on network pharmacology and molecular docking.
METHODS:The information of chemical constituents and targets of Flos Puerariae and Semen Hoveniae was collected from TCMSP and Swiss databases, and the threshold values of oral bioavailability (OB) ≥ 30%, drug likeness (DL) ≥0.18 were used to screen the potential active compounds. The GeneCard and DrugBank databases were used to obtain the targets corresponding to ALI. The common targets were queried using Venn Diagram, and the network of PPI and Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed through DAVID and Reactome database. Autodock Vina software was used for molecular docking of potential ingredients and key targets.
RESULTS:A total of 21 potential active compounds and 431 therapeutic targets were gathered in Flos Puerariae and Semen Hoveniae, which involved 273 biological functions, 90 KEGG pathways and 362 Reactome pathways. The GO functions involved protein binding, ATP binding, etc.; the KEGG pathways mainly included PI3K-Akt signaling pathway and TNF signaling pathway; the Reactome pathways contained signal transduction and immune system, etc. The results of molecular docking showed that 21 potential active ingredients had good affinity with the core targets Akt1, TP53 and IL-6.
CONCLUSIONS:The network pharmacology and molecular docking analysis demonstrate the synergetic effect of Flos Puerariae and Semen Hoveniae with multi-compounds, multi-targets and multi-pathways in the treatment of ALI; and also predict the possible medicinal substance, key targets and pathways, which provides clues for the new drug development and mechanism research.
