Exploring the Composition Rules of Rrescriptions Containing the Pair of Aurantii Fructus Immaturus-Magnoliae Officinalis Cortex and Its Mechanism of Action in the Treatment of Food Retention Disorder Based on Data Mining,Network Pharmacology and Molecular Docking
- VernacularTitle:基于数据挖掘、网络药理学和分子对接探讨含枳实-厚朴药对方剂的组方规律及其治疗食积的作用机制
- Author:
Wenbo LI
1
;
Yangang WANG
;
Jiayi MA
;
Haoyu CHEN
;
Yuhua WANG
;
Haiyan BAI
Author Information
- Publication Type:Journal Article
- Keywords: Aurantii Fructus Immaturus-Magnoliae Officinalis Cortex; Data mining; Network pharmacology; Molecular docking; Prescription rules; Food retention disorder
- From: World Science and Technology-Modernization of Traditional Chinese Medicine 2025;27(4):1165-1178
- CountryChina
- Language:Chinese
- Abstract: Objective Excavate the prescriptions containing the drug pair of Aurantii Fructus Immaturus-Magnoliae Officinalis Cortex(AFI-MOC),and statistically analyze the rules of prescription medication,and explore its potential mechanism of action in the treatment of food retention disorder.Methods The prescriptions containing the pair of AFI-MOC in the Great Dictionary of Traditional Chinese Medicine Prescriptions were retrieved and typed into Excel to establish a database.The source,dosage form,frequency of compatibility of traditional Chinese medicine,nature,taste and meridian attribution and indications were analyzed.Using R language(4.3.3)software with OriginPro to analysis co-occurrence frequency,association rule,correlation clustering analysis,and visualization.Then,the network construction,Protein-Protein Interaction Network(PPI)analysis,Gene Ontology(GO)function and Kyoto Encyclopedia of Genes and Genome(KEGG)pathway enrichment analysis of the"AFI-MOC-active ingredient-food retention disorder target"network were performed for the AFI-MOC drug pair and its indications food retention disorder.The binding between the core active ingredients and key target proteins was evaluated by molecular docking.Results A total of 349 prescriptions containing the pair of AFI-MOC were included,involving 267 Chinese herbs.Among them,the high-frequency compatibility drugs included Citri Reticulatae Pericarpium,Glycyrrhizae Radix et Rhizoma,Atractylodis Macrocephalae Rhizoma,Rhei Radix et Rhizoma and Aucklandiae Radix.They are mainly warm in nature,spicy,bitter and sweet in taste,spleen,liver and stomach in meridian.There were 141 kinds of indications,most of which were diseases of the spleen and stomach system such as food retention disorder,dysentery and fullness.Correlation cluster analysis shows that the AFI-MOC drug pair is frequently combined with drugs that have the efficacy of promoting qi circulation,strengthening the spleen,clearing heat,and eliminating dampness.Found through the analysis of network pharmacology AFI-MOC drug pair on the core of the active ingredient of Luteolin,BU3,Naringenin,Honokiol and Nobiletin.Key targets for food retention disorder are BDNF,AKT1,ESR1,TNF and IL-6.Molecular docking results show Luteolin,combined with AKT1 is most closely.Conclusion AFI-MOC drug pair often compatible with Citri Reticulatae Pericarpium,Atractylodis Macrocephalae Rhizoma,Aucklandiae Radix.The advantages of the prescription containing AFI-MOC drug pair is food retention disorder.Its key active components can exert therapeutic effects through multiple targets such as AKT1 and TNF.This study reveals the AFI-MOC drug pair on compatibility laws,preliminary interpretation of the mechanism for the treatment of food retention disorder.It can provide references and a basis for studying the compatibility mechanism of AFI-MOC and guiding rational clinical medication.
