基于网络药理学的黄精抗肿瘤成分筛选研究

目的 探讨黄精抗肿瘤的药效物质基础及分子作用机制。方法 采用中药网络药理学数据库和分析平台（TCMSP）对黄精的化学成分进行收集,借助计算机辅助预测吸收、分布、代谢和排泄（ADME）性质并结合obioavail 1.1和pre-Caco-2预测模型对活性成分群进行初筛;对所有潜在活性成分进行靶点识别;采用Cytoscape3.6.1软件进行“活性成分-靶标”网络的构建,并利用“network analyzer”插件对网络的拓扑性质进行分析;采用在线分析工具DAVID进行KEGG通路富集分析。结果 黄精中已鉴定的39个化合物,其中18个具有良好的ADME性质的化合物,这些潜在的活性成分中,共有14个活性成分及其对应的19靶标与黄精抗肿瘤的活性密切相关。通过构建“活性成分-靶点”网络及对网络进行分析,共获得个4关键化合物：黄芩素、3’-甲氧基大豆苷元、异甘草素、（2R）-7-羟基-2-（4-羟苯基）-4-苯丙二氢呋喃;2个关键靶标：前列腺素G/H合酶2、热休克蛋白90AA1。在对靶点进行KEGG通路分析时,共获得12条与抗肿瘤相关的通路。结论 黄精可通过多成分、多靶点及多通路的作用机制发挥其抗肿瘤活性。

Screening of anti-tumor active components in Polygonatum sibiricum based on network pharmacology

Objective To investigate the pharmacodynamic substance basis and molecular mechanism of Polygonatum sibiricum against tumor diseases. Methods The chemical components of Rhizoma Polygonatum were collected by TCMSP platform, and the properties of ADME were predicted with the aid of computer, and obioavail 1.1 1.1 and pre-caco-2 prediction models are used to screen the active ingredient group. Identify the target of all potential active ingredients, build the "active ingredient target" network by using the software of Cytoscape 3.6.1, analyze the topological properties of the network by using the plug-in of "network analyzer", and analyze the enrichment of KEGG pathway by using the online analysis tool David. Results 39 compounds identified in Polygonatum sibiricum, 18 of them have good ADME properties. Among these potential active ingredients, a total of 14 active ingredients and their corresponding 19 targets are closely related to the anti-tumor disease activity of Polygonatum sibiricum. Four key compounds, including baicalein, 3 '' - methoxydaidzein, isoliquiritigenin, (2R) - 7-hydroxy-2 - (4-hydroxyphenyl) - 4-phenylpropyldihydrofuran; and two key targets including prostaglandin G/H synthase 2 and Heat shock protein HSP 90 were obtained by constructing and analyzing the "active component-target" network. In addition, a total of 12 pathways related to antitumor disease were obtained when the KEGG pathway analysis was performed on the target. Conclusion Polygonatum sibiricum can exert its anti-tumor disease activity through the action mechanism of multiple components, multiple targets and multiple pathways.