基于网络药理学与分子对接技术探究逍遥丸治疗乳腺增生的作用机制（网络首发、推荐阅读）

用网络药理学方法进行逍遥丸治疗乳腺增生过程的机制研究.通过中药系统药理学数据库和分析平台(TCMSP)进行逍遥丸活性成分的搜集和筛选,将纳入的化合物成分通过TCMSP数据库进行成分的靶点预测;在GeneCards数据库,NCBI基因数据库以及OMIM数据库进行乳腺增生疾病靶点筛选;取药物靶点和疾病靶点作韦恩图,并利用共有靶点在String数据库中作PPI网络图,利用拓扑分析和MCODE聚类分析筛选核心靶点和核心基因;在cytoscape 3.8.0软件中进行关键活性成分的筛选;关键靶点使用String数据库进行GO分析和KEGG分析,将相关结果导入Cytoscape3.8.0绘制成分—疾病—通路—靶点网络图.结果表明,筛选得到逍遥丸各药活性成分及靶点,其中与乳腺增生相关的有169个靶点.STAT3、AKT1、MAPK1、JUN、MAPK3等20个靶点为该药治疗乳腺增生的关键靶点,HTR2A、IL2、TOP2A、PCNA、MMP1为该药治疗乳腺增生的核心基因.槲皮素(quercetin)、山奈酚(kaempferol)、叶黄素(luteolin)、柚皮素(naringenin)、甘草酮a(licochalcone a)、7-甲氧基-2-甲基异黄酮(7-Methoxy-2-methyl isoflavone)、芒柄花素(formononetin)、醋栗素(acacetin)等可能是逍遥丸治疗乳腺增生发挥作用的主要活性成分.GO富集分析总共富集到2328条生物过程,160项分子功能相关,47项细胞组成相关.通路富集分析显示与166条通路相关,涉及AGE-RAGE信号通路、TNF信号通路、IL-17信号通路、TH17细胞分化、流体剪切应力与动脉粥样硬化等信号通路.分子对接验证结果说明关键活性成分与核心靶点均对接良好.

Research on the Mechanism of Xiaoyao Pill in Treating Hyperplasia of Mammary Gland was Explored Based on Network Pharmacology and Molecular Docking Technology(Online First, Recommended Article)

The objective of this research is to study the mechanism of Xiaoyao pill in the treatment of breast hyperplasia by using network pharmacological formula. The active components of Xiaoyao pill were collected and screened in the Pharmacological Database and Analysis Platform of Chinese Medicine (TCMSP), and the included compounds were predicted by TCMSP database. GeneCards database, NCBI gene database and OMIM database were used for screening of breast hyperplasia disease targets. The drug targets and disease targets were selected to make a Venn diagram, and the common targets were used to make a PPI network diagram in the String database. Topological analysis and MCODE cluster analysis were used to screen the core targets and core genes. The key active ingredients were screened in Cytoscape 3.8.0 software. The STRING database was used for GO analysis and KEGG analysis for key targets, and the relevant results were imported into Cytoscape 3.8.0 to draw the component-disease-path path-target network diagram. The active components and targets of Xiaoyao Pills were screened, among which 169 targets were related to breast hyperplasia. Stat3, Akt1, MAPK1, Jun, MAPK3 and other 20 targets were the key targets of this drug in the treatment of breast hyperplasia, and HTR2A, IL2, TOP2A, PCNA, MMP1 were the core genes of this drug in the treatment of breast hyperplasia. Quercetin, Kaempferol, luteolin, naringenin, licochalcone A, 7-methoxy-2-methyl isoflavone, formononetin, and acacetin may be the main active components of Xiaoyao Pill in the treatment of breast hypertrophy. A total of 2328 biological processes were enriched by GO enrichment analysis, with 160 molecular function correlations and 47 cell composition correlations. Enrichment analysis showed that it was associated with 166 pathways, including AGE-RAGE signaling pathway, TNF signaling pathway, IL-17 signaling pathway, Th17 cell differentiation, fluid shear stress and atherosclerosis signaling pathway. The molecular docking verification results showed that the key active ingredients and core targets were well docking. From the perspective of network pharmacology, the potential mechanism and pharmacological substance basis of Xiaoyao pill in the treatment of breast hyperplasia are preliminarily revealed, providing ideas for the follow-up research on Xiaoyao pill in the treatment of gynecological diseases.