Molecular Mechanism of the Therapeutic Effect of Peach Blossom against Constipation: An Exploratory Study Based on Network Pharmacology Analysis and Molecular Docking Verification

Abstract

Objective

The aim of the study is to verify the active ingredients of peach blossom and to explore the molecular mechanisms of their therapeutic effects against constipation through network pharmacology and molecular docking analysis.

Methods

The potential active ingredients of peach blossom were identified from published literature and the BAT-TCM database, and their potential targets were predicted using the SwissTargetPrediction and PharmMapper platforms. In addition, targets related to constipation were retrieved using OMIM, DrugBank, GeneCards, TTD, and DisGeNET databases. The intersection of drug targets and disease targets was considered as the potential targets of peach blossom in the treatment of constipation. The STRING platform was used to construct a protein interaction network. Gene ontology (GO) functional analysis and KEGG pathway enrichment analysis were performed on key targets using the DAVID database. Molecular docking verification between the active ingredients of peach blossom and the targets was conducted using AutoDock software.

Results

A total of 33 active ingredients of peach blossom and 185 corresponding targets were identified, and 88 intersection targets were obtained after Venny mapping. These 33 active ingredients (including naringenin, aromadendrin, and cordycepin) in peach blossom may play a role in the treatment of constipation by regulating signaling pathways through targets such as EGFR, VEGFA, ESR1, GSTP1, and PTGS2.

Conclusion

A variety of active ingredients of peach blossom regulate multiple signaling pathways by acting on targets, which reflects the characteristic of “multiple ingredients-multiple targets-multiple pathways,” thereby playing a role in the treatment of constipation.