Study on the data of Jianpi Yishentongqiao Granules treating allergic rhinitis based on network pharmacology and molecular docking

Description

Allergic rhinitis (AR), also known as allergic rhinitis, is an infectious inflammatory reaction involving allergic reactions and inflammatory factors and immune cells in the body, mainly manifested by nasal congestion, runny nose, and itchy nose. AR is the most common allergic disease in the world, and its incidence has been on the rise in recent years. The number of patients worldwide accounts for about 10%-30% of the total population, which seriously affects the work and life of patients. Jianpi Yishentongqiao Keli(JPYSTQKL) is the chief physician of the tutor Zhang Changxi engaged in clinical medicine for many years, accumulated a lot of experience in the treatment of AR, the Yupingfeng powder, Cangerzi powder, Erxian decoction added and reduced to cut.JPYSTQKL is composed of Aconitum carmichaelii Debeaux (Fuzi, FZ),Leonurus japonicusHoutt.(Chongweizi,CWZ),ministerial herbs Astragalus mongholicus Bunge (Huangqi, HQ), Epimedium sagittatum (Siebold & Zucc.) Maxim. (Yinyanghuo, YYH), Atractylodes macrocephala Koidz.(Baizhu,BZ),Gynochthodes officinalis (F.C.How) Razafim. & B.Bremer(Bajitian,BJT);the adjuvant herbs Saposhnikovia divaricata (Turcz. ex Ledeb.) Schischk.(Fangfeng,FF),Magnolia denudata Desr.(Xinyi,XY),Tabernaemontana divaricata (L.) R.Br. ex Roem. & Schult(Chantui, CT),Perilla frutescens (L.) Britton(Zisu,ZS)and the messenger herbs Glycyrrhiza glabra L. (Zhigancao, GC), etc.With the use of cold and heat, warm tonifying and qi, so that the lung, spleen and kidney three viscera harmonization, a total of spleen and qi, tonifying kidney and Yang, wind clearing work. We investigated the possible effects of JPYSTQKL on AR through network pharmacology and in vivo experiments. In this paper, 30 key targets of JPYSTQKL, including JUN, IL6, TNF, AKT1, TP53, IL-1β, IL-4, CXCL8, and CCL2, were recorded through the MAPK signaling pathway, IL-17 signaling pathway, and TNF signaling pathway has therapeutic effect on AR rats.

Steps to reproduce

1.Acquisition of components and targets of Jianpi Yishentongqiao Kele JPYSTQKL's active ingredients and targets were acquired from the Traditional Chinese Medicine System's Pharmacology Database and Analysis Platform (TCMSP, https:// tcmspw.com/tcmsp.php).The screening criteria for the active ingredients of JPYSTQKL were established as an oral bioavailability (OB) of at least 30% and a drug likeness (DL) value of at least 0.18. Subsequently, the active ingredients meeting these criteria were selected, and the respective targets of each active ingredient were extracted to construct the target network for Traditional Chinese Medicine. The TCMSP platform was utilized for target prediction of the active ingredients, and the resulting target protein names were converted into their corresponding gene names using the UniProt database (https://www.uniprot.org/). 2.Mapping of AR related gene targets and TCM - active ingredient - target network In the GeneCards database (http:// www.genecards.org/), OMIM database (http: //www.omim.org/) is indexed with the keyword "allergic rhinitis". The results of the two databases are interlaced and duplicate values are deleted, which are AR related targets. Using Venny (https://bioinfogp.cnb.csic.es/tools/venny/) tools, will be JPYSTQKL composition related targets and AR targets to get intersection and map Wayne.As part of Cytoscape39.1, intersection targets are introduced in order to map the network between TCM and active ingredients . 3.Construction of protein interaction (PPI) network Using the STRING platform (https: //string-db.org/cgi/input.pl) PPI network was constructed for the co-targets,, the species was set as "Homo sapiens", and the threshold of protein interaction was set as "Medium confidence" (0.900). To screen out core targets, co-targets were visualized using Cytoscape and analyzed using Cytoscape-Cytonca plug-in . 4. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis A significance threshold of P < 0.05 was applied to define the relevance to the human species. The top 20 cell components (CC), molecular functions (MF), and biological processes (BP), as well as the top 30 pathways in KEGG, were then ranked in ascending order based on their P-values. Bar charts were generated to visually represent these rankings. 5.Molecular docking was employed to assess the binding activity between key active ingredients and core targets The top 5 active ingredients, namely quercetin, kaempferol, luteolin, wogonin, and beta-sitosterol, were identified alongside the top 5 core targets, including JUN, IL6, TNF, AKT1, and TP53, using Cytoscape software. The 3D structure of the PPI protein interaction network core gene was obtained from the RSCB PDB database, while PyMOL software was utilized to eliminate protein water and impurities. Additionally, the spleen kidney: granular active ingredient was identified through the Pub-Chem database.

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