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[Exploring the therapeutic mechanism of Simiao pills for hyperuricemia based on network pharmacology and molecular docking].

ABSTRACT:

Objective

To explore the mechanism of Simiao pills for treatment of hyperuricemia based on network pharmacology and molecular docking.

Objective

The active ingredients of Simiao pills and their targets of action were predicted using TCMSP, SEA, Swiss and PharmMapper databases. GeneCards and TCD databases were searched for the disease targets related to hyperuricemia. Cytoscape 3.6.1 was used to construct a protein-protein interaction network. GO enrichment analysis and KEGG pathway analysis were carried out on the STRING platform. The binding between the main compounds and the key targets were predicted using the SwissDock platform for molecular docking.

Objective

We identified 28 active ingredients and 429 potential targets in Simiao pills, 494 disease targets related to hyperuricemia, and 118 common targets between Simiao pills and hyperuricemia. Several key targets including AKT1, IL- 6, JUN, TNF and CASP3 were screened for molecular docking, which had good binding activities with berberrubine, epiberberine, stigmasterol and sitosterol. AKT1, IL-6, JUN, TNF and CASP3 were predicted to be the key targets for Simiao pills for treating hyperuricemia. KEGG pathway enrichment analysis showed that Simiao pills produced therapeutic effects on hyperuricemia through multiple signaling pathways including the TNF signaling pathway, apoptosis signaling pathway and IL-17 signaling pathway.

Objective

Simiao pills produces therapeutic effects on hyperuricemia through multiple components and targets and the synergy of several pathways. Our finding provides a theoretical basis for further study of the active ingredients and therapeutic mechanism of Simiao pills for treating hyperuricemia.

SUBMITTER: Zeng L

PROVIDER: S-EPMC8110457 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:ObjectiveHyperuricemia (HUA) is a common metabolic disease caused by disordered purine metabolism. We aim to reveal the mechanisms underlying the anti-HUA function of Simiao pill and provide therapeutic targets.MethodsSimiao pill-related targets were obtained using Herbal Ingredients' Targets (HIT), Traditional Chinese Medicine Systems Pharmacology (TCMSP), and Traditional Chinese Medicine Integrated Database (TCMID). HUA-associated targets were retrieved from GeneCards, DisGeNET, and Therapeutic Targets Database (TTD). Protein-protein interaction (PPI) network was constructed using the Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) database, ggraph and igraph R packages. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses were performed using ClusterProfiler. The top 10 core targets were identified through cytoHubba. Molecular docking was conducted using PyMOL and AutoDock high-performance liquid chromatograph (HPLC) analysis was performed to identify effective compounds of Simiao pill.ResultsSimiao pill-HUA target network contained 80 targets. The key targets were mainly involved in inflammatory responses. Insulin (INS), tumor necrosis factor (TNF), interleukin-6 (IL6), interleukin 1 beta (IL1B), vascular endothelial growth factor A (VEGFA), leptin (LEP), signal transducer and activator of transcription 3 (STAT3), C-C motif chemokine ligand 2 (CCL2), interleukin-10 (IL10), and toll like receptor 4 (TLR4) were the top 10 targets in the PPI network. GO analysis demonstrated the main implication of the targets in molecular responses, production, and metabolism. KEGG analysis revealed that Simiao pill might mitigate HUA through advanced glycation end-product- (AGE-) receptor for AGE- (RAGE-) and hypoxia-inducible factor-1- (HIF-1-) associated pathways. IL1B, IL6, IL10, TLR4, and TNF were finally determined as the promising targets of Simiao pill treating HUA. Through molecular docking and HPLC analysis, luteolin, quercetin, rutaecarpine, baicalin, and atractylenolide I were the main active compounds.ConclusionsSimiao pill can mitigate HUA by restraining inflammation, mediating AGE-RAGE- and HIF-1-related pathways, and targeting IL1B, IL6, IL10, TLR4, and TNF.

Project description:BackgroundZishen Yutai Pills (ZSYTP) is a prescription based on traditional Chinese medicine used to treat kidney-deficient pattern in traditional Chinese medicine. It is also widely used clinically for the treatment of polycystic ovary syndrome (PCOS) with positive results. This study aims to explore the potential pharmacological mechanism of ZSYTP for the treatment of PCOS by a network pharmacology approach.MethodsCompounds were collected from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and Bioinformatics Analysis Tool for Molecular mechanism of Traditional Chinese Medicine and TCM Database@ Taiwan, and the corresponding targets were retrieved from PubChem, Swiss Target Prediction, STITCH, and DrugBank. Meanwhile, PCOS targets were retrieved from the GeneCards database, the Online Mendelian Inheritance in Man database, National Center for Biotechnology Information Database, and DrugBank. Subsequently, multiple network construction and gene enrichment analyses were conducted with Cytoscape 3.8.2 software. Based on the previous results in the study, molecular docking simulations were done.Results205 active compounds and 478 ZSYTP target genes were obtained after screening by ADME consideration. 1881 disease-related targets were obtained after removing duplicates. 148 intersection target genes between drug and disease targets were isolated. Gene ontology enrichment analysis and Kyoto Encyclopedia of Genes and Genomes analysis highlighted multiple gene functions and different signaling pathways to treat PCOS. Further molecular docking demonstrated the practicality of in vivo action of ZSYTP to a certain extent.ConclusionsIt is possible that the pharmacological effect of ZSYTP on PCOS is linked to the hypoxia-inducible factor 1 (HIF-1) signaling pathway, improving insulin resistance, the variation on gene expression such as RNA splicing, and regulation of mRNA metabolic process. This study paves the way for further research investigating its mechanisms.

Dataset Information

[Exploring the therapeutic mechanism of Simiao pills for hyperuricemia based on network pharmacology and molecular docking].

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