基于数据挖掘、网络药理学和分子对接分析中药治疗雄激素性秃发的用药规律与机制OA

Objective In order to explore the formulation patterns and pharmacological mechanisms of traditional Chinese medicine(TCM)in the treatment of androgenetic alopecia(AGA)by integrating data mining,network pharmacology,and molecular docking techniques.Methods Relevant literature on TCM prescriptions for AGA published in the past decade was retrieved from China national knowledge infrastructure(CNKI),Wanfang data,VIP Chinese science and technology journal database(VIP)and SinoMed databases to construct a prescription of TCM database.The TCM inheritance support system V3.0 was used to analyze the properties and meridian tropism of the herbs.Active compounds and their corresponding targets were screened using the TCMSP database.AGA-related disease targets were extracted from GeneCards,OMIM.Common targets between herbs and disease were identified using VennDiagram software.Cytoscape was utilized to construct a compound-target network and protein-protein interaction(PPI)network.Gene ontology(GO)and Kyoto encyclopedia of genes and genomes(KEGG)enrichment analyses were performed using Metascape and R language.Finally,molecular docking was performed using AutoDock Vina to validate the binding affinities between the core compounds and key target proteins.Results①A core prescription consisting of Poria,Platycladi Cacumen,Glycyrrhizae Radix,Alismatis Rhizoma,Ligustri Lucidi Fructus and Ecliptae Herba was identified for treating AGA characterized by liver and kidney deficiency accompanied by damp-heat syndrome.②Key active compounds such as luteolin,quercetin and kaempferol may act on targets including tumor necrosis factor(TNF),B-cell lymphoma like protein 1(BCL2L1),epidermal growth factor receptor(EGFR),peroxisome proliferator-activated receptor γ(PPARγ)and transforming growth factor-β1(TGF-β1),potentially regulating mitogen-activated protein kinase(MAPK)and phosphoinositide 3-kinase/protein kinase B(PI3K/AKT)signaling pathways to exert therapeutic effects.③Molecular docking results confirmed strong binding affinities between the core compounds and target proteins such as TNF,BCL2L1,EGFR,PPARγ and TGF-β1,validating their potential pharmacodynamic mechanisms.Conclusion Current TCM strategies for AGA primarily follow the principle of"tonifying deficiency as the root and clearing damp-heat as the supplement".The identified core prescription may exert therapeutic effects by inhibiting inflammation,regulating lipid secretion in hair follicles,and promoting follicular cell proliferation.This reflects the pharmacological characteristics of TCM in treating AGA through multi-component,multi-target and multi-pathway synergistic actions.