基于系统药理学探索裸花紫珠有效成分的作用机制

目的 通过系统药理学方法探索裸花紫珠有效成分的药理作用机制。方法 运用文献搜索和TCMSP数据库，建立裸花紫珠活性分子数据库，通过对数据库中的120个分子从口服利用度、类药性分析等几个方面进行筛选，预测出有潜在活性的分子，并通过王永华教授团队研发的SYSDT以及WES技术进行靶标预测，进而通过药物-靶标预测模型Sys TD、Drug Bank数据库等构建靶标-疾病-通路网络图，并借助基因本位论（GO）分析裸花紫珠有效成分参与的生物学过程。结果 裸花紫珠中黄酮类化合物如木犀草素及其衍生物、甲基鼠李素和芹菜素等作用于较多的靶点，在裸花紫珠的药效中起着关键作用；其对炎症、癌症、心血管疾病、神经系统以及免疫系统均有影响，其中ABCB1、NOS3、MAPK14、PPARG、GSK3β、PTGS2等同时靶向治疗多种类型疾病和多种生物学通路。GO分析表明了裸花紫珠对炎症反应、凝血、血管生成、钙离子信号传导、血压等具有调节作用。结论 裸花紫珠黄酮类化合物在的药效中起关键作用，通过ABCB1、NOS3、MAPK14等靶点对炎症反应、凝血、血管生成、钙离子信号传导、血压等发挥调节作用。

Pharmacological mechanism exploration of Callicarpa nudiflora based on systems pharmacology

Objective In this study, the method of systems pharmacology was used to explore the pharmacological mechanism of Callicarpa nudiflora. Methods The active molecule database of C. nudiflora was established by literature searching and TCMSP database. A total of 120 molecules were screened according to oral availability, drug-likeness analysis, blood brain barrier, and halflife to predict potential active molecules and targets based on SYSDT and WES technique established by Pro. Yonghua Wang. Screening was conducted from several aspects, including drug-target prediction model Sys TD, potential target prediction, disease analysis, network pharmacology analysis and GO analysis. Results Through the oral bioavailability, drug-likeness and blood-brain barrier analysis, 28 compounds were identified as effective active ingredients, including ones reported in the literature. There were 112 targets related to the 28 compounds, and the drug-target network revealed that Molecule M029 (luteolin) and its derivatives,Molecule M040 (apigenin) and M042 (rhamnazin) had a relatively high degree, they play significant roles in the drug-target network. The target-disease-pathways network analysis suggested that C. nudiflora had a good therapeutic effect on diseases including cancer, inflammation, metabolic disease, immune system disease, blood disease, cardiovascular disease, nervous system disease and bacterial infection. The GO analysis discovered that C. nudiflora had regulatory effects on cell proliferation, cell apoptosis, intracellular calcium concentration, inflammatory reaction, platelet activation, coagulation and angiogenesis, etc. In addition, the target NOS3, MAPK14, PIK3CG et al. were linked to a variety of diseases and biologic process. Conclusions Flavonoids from Callicarpa nudiflora play a key role in the pharmacodynamics. They regulate inflammation, coagulation, angiogenesis, calcium signal transduction and blood pressure through ABCB1, NOS3, MAPK14 and other targets.