Mechanism of Huang'e Capsule in treatment of chronic prostatitis based on network pharmacology and molecular docking / 国际生物医学工程杂志

ABSTRACT

Objective:To explore the mechanism of Huang'e capsule in the treatment of chronic prostatitis (CP) based on network pharmacology and molecular docking.Methods:The drug ingredients of Huang'e Capsule were screened by searching the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), the Encyclopedia of Traditional Chinese Medicine (ETCM), and some other literature materials. The drug component targets were predicted using Swiss Target Prediction, and the CP disease targets were obtained using GeneCards, OMIM, and GisGeNET. The intersection targets were obtained by Venny 2.1.0. A protein-protein interaction (PPI) network was constructed by STRING and Cytoscape software. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were carried out by Metascape. The "drug-ingredient-target-pathway" network was established by Cytoscape software. Molecular docking was carried out with PubChem, PDB, PyMoL, and AutoDock.Results:It was found that 142 active ingredients in Huang'e Capsule acted directly on 286 disease targets through multiple pathways for CP treatment, with cyasterone, morin, quercetin, kaempferol, luteolin, and isorhamnetin as core ingredients and ESR1, CDK1, APP, SYK, and EGFR as core targets. GO enrichment analysis showed that the most likely related BP of the intersection genes mainly includes cellular reaction to nitrogen-containing compounds, inorganic substances, organic cyclic compounds, etc., CCs mainly involved in membrane rafts, receptor complexes, membrane sides, etc., and MF includes protein kinase activity, nuclear receptor activity, and kinase binding, etc. It can be found in KEGG enrichment analysis that Huang'e Capsule is mainly involved in the phosphatidylinositol-3-kinase/protein kinase B (PI3K/Akt) signaling pathway and the HIF-1 signaling pathway. Molecular docking indicated that the core target had a great affinity with the core active ingredients of the Huang'e Capsule.Conclusions:Huang'e Capsule is mainly used to treat CP by modulating the disease targets such as ESR1, CDK1, APP, SYK, and EGFR of PI3K/Akt, HIF-1 and other signaling pathways, interfering with enzyme activity, inflammatory reactions, and other biological processes.