基于数据挖掘、网络药理和分子对接分析段行武教授治疗成人特应性皮炎用药规律与机制  

Uncovering the medication rules and mechanisms of Professor Xingwu Duan's prescriptions in adult atopic dermatitis through data mining,network pharmacology and molecular docking

作　　者：尹强 段行武[1] 李丹阳 朱泽兵 周思瑶 YIN Qiang;DUAN Xingwu;LI Danyang;ZHU Zebing;ZHOU Siyao(Department of Dermatology,Dongzhimen Hospital,Beijing University of Chinese Medicine,Beijing 100007,China)

机构地区：[1]北京中医药大学东直门医院皮肤科,北京100700 [2]中国中医科学院望京医院皮肤科 [3]北京中医药大学东方医院肿瘤科

出　　处：《实用皮肤病学杂志》2025年第1期7-15,共9页Journal of Practical Dermatology

基　　金：国家中医药管理局中医药行业科研专项(2015468001)。

摘　　要：目的 运用数据挖掘联合网络药理学及分子对接方法,探析段行武教授治疗成人特应性皮炎的组方规律及核心药对的作用机制。方法 收集段行武教授于2014年1月至2024年4月间诊治的成人特应性皮炎初诊中药处方,规范化后建立处方数据库。使用SPSS29.0软件对处方高频药物进行聚类分析,SPSSModeler18.0软件对用药进行关联规则分析。通过网络药理学方法联合Cytoscape软件预测核心药对治疗成人特应性皮炎的核心活性成分与靶点,通过PyMol及AutoDock等软件进行分子对接验证。结果 共纳人173首中药处方,含131味中药,最高频药物为地黄,清热燥湿类药物出现频次最高,组方以人肝、脾二经药物为主,四气多为寒,五味多为苦。聚类分析获7类药物组合,关联支持度最强的核心药对为“地黄-白芍”。网络药理学分析获得“地黄-白芍”核心活性成分山奈酚、β-谷笛醇、豆笛醇,治疗成人特应性皮炎的核心靶点为白细胞介素-6(IL-6)、肿瘤坏死因子(TNF)、RAC-α-丝氨酸/苏氨酸蛋白激酶1(AKT1)前列腺素G/H合成酶2(PTGS2)、雌激素受体1(ESR1)、过氧化物酶体增殖物激活受体(PPARG)、胱天蛋白酶3(CASP3)等。富集分析显示,该药对发挥作用主要涉及脂质与动脉粥样硬化及TNF、Toll样受体(TLR)IL-17、细胞核转录因子kB(NF-kB)、5-羟色胺突触等相关信号通路。分子对接验证发现,核心活性成分与核心靶点结合良好,以PPARG、PTGS2结合活性最强。结论 段行武教授主张从肝脾辨治成人特应性皮炎,以治肝实脾为法,核心药对“地黄-白芍”可能通过调控TNF、TLR、IL-17、NF-kB、5-羟色胺突触相关通路等治疗成人特应性皮炎。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 Modcler 18.0 software.The combinationof network pharmacology and Cytoscape software were appliedto predict the key components and targets of core pair drugsfor treating adult AD.Molecular docking verification was thenconducted using PyMol software and AutoDock software.Results A total of 173 initial TCM prescriptions were includedin 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-αserine/threonine-protein kinase(Akt)1,Prostaglandin G/H synthase 2(PTGS2),Peroxisome proliferator-activated receptor(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,Nuclea

关 键 词：成人特应性皮炎 治肝实脾 植物药疗法 处方规律 数据挖掘 网络药理学 分子对接 

分 类 号：R758.230.531[医药卫生—皮肤病学与性病学]