基于网络药理学和分子对接探讨泻黄散“异病同治”儿童抽动障碍和儿童过敏性紫癜的作用机制

Exploring the Mechanism of “Same Treatment for Different Diseases” of Xiehuang San in Pediatric Tic Disorder and Pediatric Henoch-Schonlein Purpura Based on Network Pharmacology and Molecular Docking

摘要: 目的：基于网络药理学和分子对接技术，探讨泻黄散“异病同治”儿童抽动障碍(TD)和儿童过敏性紫癜(HSP)的作用机制。方法：本研究借助多数据库开展泻黄散治疗TD和HSP的机制研究。从TCMSP获取泻黄散活性成分，利用PubChem等预测其靶点蛋白；从Gene Cards等检索疾病靶点并取交集。运用微生信作韦恩图，Cytoscape构建“药物–活性成分–共有靶点–疾病”网络，STRING构建PPI网络。经DAVID进行GO功能与KEGG通路分析，最后用AutoDock对主要成分与核心靶点进行分子对接验证。结果：筛选得到泻黄散活性成分129个，对应靶点579个，共获得泻黄散治疗TD和HSP的交集靶点48个。筛选出槲皮素等10种核心成分，蛋白激酶B (AKT1)等15个核心靶点。GO功能共富集547个结果，包括生物学过程(BP) 437个，细胞组分(CC) 49个，分子功能(MF) 61个，获取KEGG富集通路共127条通路。结论：泻黄散可能通过槲皮素等活性成分作用于AKT1等核心靶点，通过调控MAPK等信号通路，发挥“异病同治”TD和HSP的作用。

Abstract: Objective: To explore the mechanism of “same treatment for different diseases” of Xiehuang San in pediatric tic disorder (TD) and pediatric Henoch-Schonlein purpura (HSP) based on network pharmacology and molecular docking techniques. Methods: This study utilized multiple databases to investigate the mechanisms of Xiehuang San in treating TD and HSP. Active ingredients of Xiehuang San were obtained from TCMSP, and their target proteins were predicted using PubChem and other platforms. Disease targets were retrieved from Gene Cards and other databases, and the intersection was taken. Venn diagrams were created using Weishengxin, and a “drug-active ingredient-common target-disease” network was constructed using Cytoscape. A PPI network was built using STRING. GO functional and KEGG pathway analyses were performed using DAVID, and molecular docking verification between major active ingredients and core targets was conducted using AutoDock. Results: A total of 129 active ingredients of Xiehuang San were screened, corresponding to 579 target proteins. Forty-eight common targets for the treatment of TD and HSP by Xiehuang San were obtained. Ten core ingredients, including quercetin, and fifteen core targets, such as protein kinase B (AKT1), were identified. GO functional analysis yielded 547 results, including 437 biological processes (BP), 49 cellular components (CC), and 61 molecular functions (MF). A total of 127 KEGG-enriched pathways were identified. Conclusion: Xiehuang San may exert its “same treatment for different diseases” effect on TD and HSP by acting on core targets such as AKT1 through active ingredients like quercetin and regulating signaling pathways such as MAPK.