Mechanism of Shenfu injection in regulating stress response based on network pharmacology and molecular docking
10.3760/cma.j.cn131073.20220715.00909
- VernacularTitle:参附注射液调控应激反应的作用机制：基于网络药理学方法和分子对接技术
- Author:
Shangkun SI
1
;
Dongbin ZHANG
;
Weiliang ZHANG
;
Jiafu JI
;
Fan SU
Author Information
1. 山东中医药大学中医学院，济南 250014
- Keywords:
SHENFU DECOCTION;
Oxidative stress;
Network pharmacology;
Molecular-docking
- From:
Chinese Journal of Anesthesiology
2022;42(9):1064-1071
- CountryChina
- Language:Chinese
-
Abstract:
Objective:To investigate the potential mechanism of Shenfu injection in regulating stress response via the neuro-endocrine-immune system by network pharmacology and molecular docking. Methods:The main active ingredients and related targets of Shenfu injection were screened using the Traditional Chinese Medicine System Pharmacology Database and Analysis Platform.PharmMapper, Swiss Target Prediction platform and Uniprot database were used to predict the target and unify the gene names.GeneCards, OMIM, TTD, CTD, Drugbank, Disgenet and Pharmgkb databases were searched to screen the related targets regulated by stress responses.Venny 2.1 tool was used to obtain the potential effect targets of the intersection between Shenfu injection and stress response regulation, and the STRING database was imported to construct the interaction PPI network and screen the key targets.Potential effect targets were uploaded to Metascape database online analysis for study on the mechanism through GO and KEGG enrichment analysis.Autoduck and Pymol were used for molecular docking and visualization.Results:Forty-three main active ingredients and 257 related targets for Shenfu injection were obtained by component screening and target prediction.A total of 4 811 targets related to stress response regulation were retrieved from the database, 188 potential effect targets were obtained by intersection with Shenfu injection component-related targets, and 14 key targets were obtained by PPI network screening.Eighteen samples were screened by GO enrichment analysis, which mainly involved the circulatory system and humoral regulation, responses to external stimuli and trauma, MAPK cascade reaction, postsynaptic membrane, receptor complex and ion channel complex and neurotransmitter receptor activity, etc.KEGG enrichment analysis showed 20 highly correlated pathways, mainly covering neuroactive ligand-receptor interaction, calcium signaling pathway, adrenergic signaling, steroid hormone biosynthesis, IL-17, TNF, MAPK, cGMP-PKG, PI3K-Akt, NF-κB, Toll-like receptor signaling pathway and cell apoptosis, etc.The results of molecular docking indicated that the main active components had good binding force with the key target.Conclusions:The components of Shenfu injection such as kaempferol, β-sitosterol, Demethyldelavaine, Stigmasterol, ginsenoside, Carnosifloside, hypaconitine may act on targets such as AKT1, TNF, IL1B, PTGS2, HSP90AA1, MAPK1, NFKBIA, NR3C1 and ADRB2 and regulate the stress response through the mechanisms such as regulation of the functional state of the neuro-endocrino-immune system, inhibition of inflammatory responses, anti-oxidative stress and reduction of cell apoptosis.
