基于网络药理学研究杠板归(Polygonum perfoliatum L.)抗蛇毒的作用机制

Snake Venom-Treating Mechanisms of Polygonum perfoliatum L. Based on Network Pharmacology

摘要: 目的：分析杠板归抗蛇毒的可能作用机制，为揭示其抗蛇毒价值提供参考。方法：采用上海有机所化学专业数据库获取杠板归化学成分，在TCMSP数据库中根据化合物类药性(DL) > 0.18标准对有效成分进行筛选。利用PubChem数据库下载有效成分SMILES格式，通过Swiss Target Prediction和STITCH数据库得到预测靶点。于GeneCards数据库中获取蛇毒相对应的靶标基因，与预测靶点比对获取杠板归抗蛇毒靶基因，运用STRING构建蛋白质间相互作用网络，DAVID进行GO和KEGG富集分析，Cytoscape构建杠板归对蛇毒作用的“化合物–靶点–通路”网络图。结果：类药性DL > 0.18筛选出杠板归12种有效活性成分，涉及抗蛇毒靶点17个，其中核心靶点是ELANE，PTGS2，HMOX1，MMP2，LYN，CASP8，STAT1，CASP9，TP53，参与19KEGG通路和56个生物过程。结论：杠板归对蛇毒有多成分–多靶点–多途径治疗优势，有开发为蛇毒治疗药物的可能性。

Abstract: Objective: To analyze the possible mechanisms of Polygonum perfoliatum L. for snake venom treatment and provide a reference for revealing its value in snake venom treatment. Methods: Ef-fective components from Polygonum perfoliatum L. were indexed in Shanghai Institute of Organic Chemistry-Chinese Medicine Effective Components Database (SIOC-CMECD) and selected based on drug-likeness (DL) > 0.18 by Traditional Chinese Medicine Systems Pharmacology database and analysis platform (TCMSP). Each Simplified Molecular Input Line Entry System (SMILES) of effective components was downloaded from PubChem database, and their target proteins were predicted by Swiss Target Prediction and STITCH web servers. Compared with anti-snake venom-related gene in GeneCards database, the target proteins of Polygonum perfoliatum L. treating snake venom were obtained. STRING was used to construct protein-protein interaction networks, the database for annotation, visualization and integrated discovery (DAVID) was used to annotate gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway, and Cytoscape software was used to construct compounds-targets-pathways network of Polygonum perfoliatum L. treating snake venom. Results: The predicted results showed that 12 active components exhibited good drug-like properties, 17 target proteins of Polygonum perfoliatum L. treating snake venom were involved in 19 KEGG pathways and 56 GO biological process, and ELANE, PTGS2, HMOX1, MMP2, LYN, CASP8, STAT1, CASP9, TP53 were core targets. Conclusion: Polygonum perfoliatum L. has the advantages of multi-components, multi-targets, and multi-pathways in snake venom treatment, and has the possibility to be developed for snake venom medicine.