基于网络药理学及分子对接技术探讨头花蓼治疗糖尿病的预防作用
Mechanism of Cephalophyllum cephalus Intervention in Diabetes Based on Network Pharmacology and Molecular Docking Technology

目的：借助网络药理学及分子对接方法探讨头花蓼治疗糖尿病的作用机制，为扩大头花蓼用药范围提供依据。方法：通过文献研究及Swiss数据库筛选得到头花蓼活性成分并分析相关作用蛋白靶点，借助OMIM、GeneCards、DRUG BANK、DisGeNet等数据库分析糖尿病基因靶点，并取交集；借助STRING数据库及Cytoscape软件构建PPI网络关系并得到头花蓼干预糖尿病关键靶点；借助metascape数据库进行生物富集分析；使用autodock软件进行核心化合物–蛋白分子对接。结果：得到头花蓼核心化合物为49个，涉及45个蛋白靶点，其中与糖尿病相关核心靶点为ALB、EGFR、SRC、CASP3等；在60组分子对接结果中，Affinity < ？3 kcal？mol^？1的对接结果有45个，提示多数化合物–蛋白有较大结合能；KEGG富集分析结果显示关键通路为Lipid and atherosclerosis、Pathways in cancer、IL-17 signaling pathway等。结论：头花蓼干预糖尿病依靠多通路、多靶点协调作用，其主要活性成分为槲皮素、红景天甘、木犀草素、齐墩果酸等，通过ALB、EGFR、SRC、CASP3等蛋白作用与Lipid and atherosclerosis、Pathways in cance、IL-17 signaling pathway等通路发挥治疗糖尿病作用。
Objective: To explore the mechanism of action of Polygonum cuspidatum in the treatment of diabetes mellitus with the help of network pharmacology and molecular docking methods, and to provide a basis for expanding the scope of drug use of Polygonum cuspidatum. Methods: We obtained the active ingredients of Polygonum cuspidatum through literature research and screening of Swiss database and analyzed the related protein targets, analyzed the diabetes gene targets with the help of OMIM, GeneCards, DRUG BANK, DisGeNet and other databases, and took the intersection; constructed PPI network relationships with the help of STRING database and Cytoscape software and obtained the key targets of Polygonum cuspidatum for diabetes intervention were obtained by using STRING database and Cytoscape software; bioenrichment analysis was performed by using metascape database; core compound-protein molecular docking was performed by using autodock software. Results: 49 core compounds were obtained, involving 45 protein targets, including ALB, EGFR, SRC and CASP3, which are related to diabetes. Among the 60 groups of molecular docking results, 45 docking results with Affinity < ？3 kcal？mol？1 suggested that most of the compounds had large binding energy to proteins; the results of KEGG enrichment analysis showed that the key pathways were Lipid and atherosclerosis, Pathways in cancer, IL-17 signaling pathway, etc. Conclusion: Polygonum cuspidatum intervenes in diabetes mellitus relying on multi-pathway and multi-target coordination, and its main active ingredients are quercetin, rhodopsin, lignan, oleanolic acid, etc., which act with Lipid and atherosclerosis, Pathways in cance, IL-17 signaling pathway through ALB, EGFR, SRC, CASP3 and other proteins signaling pathway and other pathways to play a role in the treatment of diabetes.