Based on network pharmacology and molecular docking to study the mechanisms of active ingredients of ginseng in the treatment of atopic dermatitis

BU Jialiang; SHEN Lin; MENG Yuan; PIAO Yingshi

doi:10.3969/j.issn.1674-8468.2025.01.006

Abstract：Objective Using network pharmacology and molecular docking techniques to ana-lyze the molecular mechanisms of active ingredients of ginseng in the treatment of atopic dermati-tis.Methods The databases of OMIM,TTD,CTD,GEO and GeneCards were used to screen the homologous targets and disease targets of active ingredients in ginseng.Then the"drug-component-target"network was constructed,and the potential and core targets of ginseng for the treatment of atopic dermatitis were screened.GO functional enrichment and KEGG pathway analysis were per-formed on the overlapping targets of active ingredients in ginseng and AD.Finally,the binding a-bility of active ingredients to TOP4 core targets was verified through molecular docking,and the docking results were visualised.Results A total of 22 active ingredients and 106 targets were identified.The GO functional enrichment showed that the biological processes were mainly in-volved in inflammatory response and regulation of secretion,etc.,while the molecular function was mainly involved in the binding of nuclear receptor and cytokine receptors,etc.Among the cellular components,receptor complex and membrane rafts accounted for a large proportion.KEGG enrichment analysis identified 156 signaling pathways,including IL-17,TNF and other sig-naling pathways.Molecular docking results showed that all of the active compounds of ginseng had low binding energy to the TOP4 core targets,among which arachidonate,panaxadiol and stigmas-terol had very high affinity to the core target IL-1β.Conclusions Ginseng has the potential to treat atopic dermatitis.Arachidonate,panaxadiol and stigmasterol may be the key monomeric com-ponents of ginseng for the treatment of AD,and they probably play a therapeutic role through in-teracting with IL-1 β.