Network Pharmacology, Molecular Docking, and MR Analysis: Targets and Mechanisms of Gegen Qinlian Decoction for Helicobacter pylori

TL;DR

This study combines network pharmacology, molecular docking, and Mendelian randomization to identify how Gegen Qinlian Decoction targets Helicobacter pylori infection and related gastric cancer mechanisms.

Contribution

It integrates multiple computational methods to uncover specific active components, targets, and pathways of Gegen Qinlian Decoction against Helicobacter pylori.

Findings

146 active components identified in Gegen Qinlian Decoction

66 targets overlapped with Helicobacter pylori infection genes

Key interactions between compounds like quercetin and target genes such as PTGS1

Abstract

Objective: The study explored therapeutic targets and mechanisms of Gegen Qinlian Decoction for Helicobacter pylori infection and related gastric cancer using network pharmacology, molecular docking, and Mendelian randomization. Methods: Medicinal components of Gegen Qinlian Decoction were extracted from TCMSP and HERB databases. Disease treatment targets were sourced from DisGeNET and PubChem. Interaction networks were constructed via the STRING database and visualized using Cytoscape 3.9.1. Enrichment analysis of intersected targets was performed using DAVID and Metascapes. Molecular docking employed Autodock Tools 1.5.6 and PyMOL 2.5.2. Mendelian randomization was based on the ukb-b-531 sample from UK Biobank. Results: 146 active components and 248 targets from Gegen Qinlian Decoction were identified. 66 targets overlapped with Helicobacter pylori infection genes. Molecular docking highlighted interactions between primary drug components like quercetin, wogonin, kaempferol, and target genes PTGS1, PTGS2, MAPK14. Mendelian randomization pinpointed genes like IGF2, PIK3CG, GJA1, and PLAU associated with Helicobacter pylori infection. Conclusion: Gegen Qinlian Decoction's active components target Helicobacter pylori infection through diverse targets and pathways, presenting potential research avenues.