Uncovering the medication rules and mechanisms of Professor Xingwu Duan's prescriptions in adult atopic dermatitis through data mining,network pharmacology and molecular docking
YIN Qiang
DUAN Xingwu
LI Danyang
ZHU Zebing
ZHOU Siyao
Abstract：Objective This study aims to analyze the medication rules of Professor Xingwu Duan's prescription for treating adult atopic dermatitis(AD)and explore the potential molecular mechanisms of core pair drugs by using data mining,network pharmacology,and molecular docking.Methods The initial traditional Chinese medicine(TCM)presrptions of Professor Xingwu Duan for adult AD from January 2014 to April 2024 were collected.Following the normalization of the data,a prescription database was established.The cluster analysis of drugs with high frequency was conducted using SPSS 29.0 software.Association rules analysis of prescriptions was conducted through SPSS Modeler 18.0 software.The combination of network pharmacology and Cytoscape software were applied to predict the key components and targets of core pair drugs for treating adult AD.Molecular docking verification was then conducted using PyMol software and AutoDock software.Results A total of 173 initial TCM prescriptions were included in this study,comprising 131 individual Chinese medicines,with Rehmannia being the most frequently utilized herb.The prescriptions predominantly focus on the liver and spleen meridians.These medications were typically characterized as cold in nature and bitter in taste.The 7 distinct categories of drug combinations were revealed by cluster analysis,with the core drug pair'Rehmannia glutinosa and white peony root'demonstrating the strongest level of association support degree.The key active ingredients in the core drug pair'Rehmannia glutinosa and white peony root'were identified by network pharmacology analysis,including kaempferol,beta-sitosterol and stigmasterol.The core targets inluded Interleukin(IL)-6,Tumor necrosis factor(TNF),RAC-α serine/threonine-protein kinase(Akt)1,Prostaglandin G/H synthase 2(PTGS2),Peroxisome proliferator-activated receptor γ(PPARG)and Caspase-3(CASP3).Enrichment analysis revealed that the core drug pair influences a multitude of pathways,including lipids and atherosclerosis,TNF,Toll-like receptor(TLR),IL-17,Nuclear factor-κB(NF-κB),among others.Molecular docking validation demonstrated that the core active ingredient exhibitd favorable binding to the primary target,achieving the highest binding affinity towards PPARG and PTGS2.Conclusion Overall,Professor Xingwu Duan advocates the treatment of adult AD by differentiating the liver and spleen,employing a method that emphasizes liver-soothing and spleen-strengthening.The key drug pair'Rehmannia glutinosa and white peony root'may potentially regulate the TNF,TLR,IL-17,NF-κB pathways,as well as serotonergic synaptic function.
Keywords：Adult atopic dermatitisTreating liver by nourishing spleenPhytotherapyMedication rulesData miningNetwork pharmacologyMolecular docking
Publication Date：2025-02-10
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：9( 7-15 )