基于网络药理学和分子对接技术探讨人参有效成分治疗特应性皮炎的作用机制  

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

作　　者：卜佳亮 申林 孟媛 朴英实[1] BU Jialiang;SHEN Lin;MENG Yuan;PIAO Yingshi(School of Yanbian University Medicine,Yanji 133002,China)

机构地区：[1]延边大学医学院,吉林延吉133002

出　　处：《皮肤性病诊疗学杂志》2025年第1期33-41,共9页Journal of Diagnosis and Therapy on Dermato-venereology

基　　金：国家自然科学基金(81860651);吉林省科技发展计划项目(YDZJ202201ZYTS161);吉林省大学生创新训练项目(S202310184055)。

摘　　要：目的基于网络药理学及分子对接技术探讨人参治疗特应性皮炎(AD)的作用机制。方法利用OMIM、TTD、CTD、GEO、GeneCards数据库筛选人参活性成分的对应靶点及疾病靶点,构建“药物-活性成分-靶点”网络图,筛选出人参治疗AD的潜在及核心靶点。对人参活性成分与AD的交集靶点进行GO、KEGG富集分析。最后通过分子对接验证人参有效成分与TOP4核心靶点的结合能力,并将对接结果可视化。结果筛选出22种人参活性成分,交集得到106个人参治疗AD的靶点。GO功能富集分析显示生物过程主要涉及炎症反应、分泌调节等,分子功能主要涉及核受体结合、细胞因子受体结合等,受体复合物、膜筏在细胞组分中所占比例较大。KEGG分析得到相关通路156条,涉及IL-17、TNF等信号通路。分子对接结果显示人参有效成分与TOP4核心靶点对接结合能均较低,其中arachidonate、panaxadiol、stigmasterol与核心靶点IL-1β有极高的亲和力。结论人参有治疗AD的潜力,arachidonate、panaxadiol、stigmasterol可能为人参发挥治疗作用的关键单体成分,并极可能通过与IL-1β靶点作用发挥治疗功能。Objective Using network pharmacology and molecular docking techniques to analyze the molecular mechanisms of active ingredients of ginseng in the treatment of atopic dermatitis.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 performed on the overlapping targets of active ingredients in ginseng and AD.Finally,the binding ability 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 involved 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 signaling 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 stigmasterol 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 components of ginseng for the treatment of AD,and they probably play a therapeutic role through interacting with IL-1β.

关 键 词：特应性皮炎 人参 网络药理学 分子对接 IL-1Β 

分 类 号：R285[医药卫生—中药学]