目的 基于网络药理学和分子对接技术探讨荆防颗粒治疗慢性湿疹的作用机制。方法 在中药系统药理学数据库与分析平台（TCMSP）中筛选荆防颗粒的活性成分，通过Superpred、Swiss Target Prediction、PharmMapper数据库获取药物靶点，检索OMIM、TTD、GenGards数据库收集慢性湿疹相关靶点，利用Venny 2.1在线工具绘制Venn图，得到交集靶点。通过STRING数据库进行蛋白质相互作用（PPI）分析，构建PPI网络。运用DAVID数据库对交集靶点进行基因本体（GO）与京都基因与基因组百科全书（KEGG）通路富集分析，筛选潜在的信号通路。并借助AutoDock vina软件分子对接验证活性成分和靶点之间的结合活性。结果 共获得荆防颗粒187个活性成分，化合物与疾病交集靶点142个。网络药理学结果显示，网络核心成分包含白花前胡素E、3β-羟基-24-亚甲基-8-羊毛甾烯-21-酸、(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-羟基-3-氧代-4,4,10,13,14-五甲基-1,2,5,6,12,15,16,17-八氢环戊并[a]菲-17-基]-5-异丙基己-5-烯酸、前胡香豆素Ⅱ、当归醇D等成分。交集靶点中肿瘤坏死因子（TNF）、白细胞介素-6（IL-6）、白细胞介素-1β（IL1B）、蛋白激酶B1（AKT1）、Src蛋白酪氨酸激酶（SRC）、信号转导与转录激活因子3（STAT3）等为核心靶点。相关的生物学通路有炎症反应、Th17细胞分化、Toll样受体信号通路、T细胞受体信号通路、Janus激酶（JAK）-信号传导及转录激活蛋白（STAT）信号通路、糖尿病并发症中的晚期糖基化终产物及其受体（AGE-RAGE）信号通路等通路。分子对接结果显示，结合能均＜-5.0 kcal/mol，表明主要成分和核心靶点具有稳定的结合力。结论 荆防颗粒可能通过多成分、多靶点、多途径发挥治疗慢性湿疹的作用机制。

Objective To investigate the mechanism of Jingfang Granules in treatment of chronic eczema based on network pharmacology and molecular docking. Methods Active ingredients of Jingfang Granules were screened using the traditional Chinese medicine systemic pharmacology database and analysis platform (TCMSP). Drug targets were identified using the Superpred, SwissTargetPrediction, and PharmMapper databases. Targets related to chronic eczema were collected from the OMIM, TTD, and GenGards databases. Venn diagrams were generated using the Venny 2.1 online tool to identify overlapping targets. Protein-protein interaction (PPI) analysis was performed using the STRING database to construct a PPI network. The DAVID database was used to conduct gene ontology (GO) functional enrichment analysis and Kyoto encyclopedia of genes and genomes (KEGG) pathway analysis on the intersecting targets to identify potential signaling pathways. Molecular docking using AutoDock Vina software was performed to validate the binding activity between the active ingredients and their targets.Results A total of 187 bioactive compounds were identified in Jingfang Granules, along with 142 disease-associated target proteins. Network pharmacology results showed that the core compounds of the network included praeruptorin E, 3β-hydroxy-24-methylene-8-lanostene-21-oic acid, and (2R)-2-[(5R,10S,13R,14R, 16R,17R)-16-hydroxy-3-keto-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid, peucedanocoumarin Ⅱ, and angelol D. Tumor necrosis factor (TNF), interleukin-6 (IL-6), interleukin-1β (IL1B), protein kinase B1 (AKT1), proto-oncogene tyrosine-protein kinase Src (SRC), signal transducer and activator of transcription 3 (STAT3), among others, were identified as core intersection targets. The relevant biological pathways include inflammatory response, Th17 cell differentiation, Toll-like receptor signaling pathway, T cell receptor signaling pathway, Janus kinase (JAK)-signal transducer and activator of transcription (STAT) signaling pathway, and advanced genetically engineered end products and their receptor (AGE-RAGE) signaling pathway in diabetic complications. Molecular docking results demonstrated that all binding energies were less than -5.0 kcal/mol, indicating stable binding affinity between the main active components and core targets. Conclusion Jingfang Granules may exert their therapeutic effects on chronic eczema through a multi-component, multi-target, and multi-pathway mechanism.

R285.5

内蒙古自治区医师协会临床医学研究和临床新技术推广项目（YSXH2025KYD24）