中国临床药理学杂志2025，Vol.41Issue(15)：2195-2200,6.DOI:10.13699/j.cnki.1001-6821.2025.15.017
基于网络药理学及分子对接探讨八味柴芍合剂治疗胃食管反流病的潜在作用机制
Exploring the potential mechanism of action of Bawei Chaishao mixture in the treatment of gastroesophageal reflux disease based on network pharmacology and other methods
摘要
Abstract
Objective To analyze the mechanism of action of Bawei Chaishao mixture in the treatment of gastroesophageal reflux disease(GERD)using network pharmacology and molecular docking techniques,and provide a basis for the clinical application of Bawei Chaishao mixture.Methods The chemical components and related targets of Bawei Chaishao mixture were retrieved using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),and the standardized protein targets were identified using the UniProt database;GERD related targets were obtained through GeneCards,OMIM,and TTD databases,and their intersection was obtained.The intersection targets were imported into STRING database for analysis,and a protein-protein interaction(PPI)network was constructed.Metascape database was used for gene ontology(GO)function and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis.Finally,molecular docking would be performed between the core target and the main active ingredient.Performed molecular dynamics simulations on the complex with the optimal binding energy for molecular docking(MD).Results A total of 60 active ingredients and 415 potential targets of Bawei Chaishao mixture were retrieved.The main active ingredients included kaempferol,quercetin,naringin,etc.270 targets related to GERD were identified,with tumor necrosis factor(TNF),interleukin-6(IL),serine/threonine protein kinase 1(AKT1)as the core targets.The GO functional enrichment results mainly involved cell responses to hormones and lipids,as well as positive regulation of cell migration.The KEGG pathway enrichment analysis results showed that the treatment of GERD with Bawei Chaishao mixture mainly involved signaling pathways such as interleukin-17,relaxin,hypoxia inducible factor 1(HIF-1),and nuclear factor kB(NF-kB).The molecular docking results showed that each target was stably docked with the active ingredient,and the binding energy of kaempferol to TNF reached-9.0 KJ·mol-1.Molecular dynamics simulations showed that the kaempferol TNF complex was stably bound.Conclusion The treatment of GERD with Bawei Chaishao mixture has the characteristics of multiple components,pathways,and targets.This article preliminarily screens the main effective ingredients and key targets of Bawei Chaishao mixture in the treatment of GERD,providing reference and theoretical basis for subsequent research.关键词
网络药理学/胃食管反流病/八味柴芍合剂/分子对接/分子动力学模拟Key words
network pharmacology/gastroesophageal reflux disease/Bawei Chaishao mixture/molecular docking/molecular dynamics simulation分类
医药卫生引用本文复制引用
马小丽,武朝阳,韩丽丽,唐志锋,安德明..基于网络药理学及分子对接探讨八味柴芍合剂治疗胃食管反流病的潜在作用机制[J].中国临床药理学杂志,2025,41(15):2195-2200,6.基金项目
甘肃省自然科学基金(24JRRE015),甘肃省中医药科研课题(GZKG-2022-59) （24JRRE015）
