基于网络药理学和分子对接研究金线莲的主要功效

Exploration on the Main Effect of Anoectochilus roxburghii(Wall.)Lindl.Based on Network Pharmacology and Molecular Docking

目的基于网络药理学和分子对接,探究金线莲的主要功效。方法通过文献检索并利用Swiss ADME平台筛选金线莲的活性成分、Swiss Target Prediction平台预测活性成分的潜在靶点。通过String平台绘制潜在靶点的PPI网络,找出对维持生物网络平衡具有重要作用的靶点,并采用Sybyl-x2.0软件进行分子对接验证、David数据库进行GO分析和KEGG Pathway富集分析。采用Cytoscape 3.8.0软件构建“活性成分-靶点-通路”网络,利用CTD数据库搜集核心靶点的相关疾病。结果最终筛选出金线莲的活性成分24个,主要靶点56个(核心靶点10个),其中α-亚麻酸、槲皮素、异鼠李素、芹菜素等是金线莲发挥功效的主要活性成分,MAPK1、MAPK3、AKT1、PIK3R1、EGFR、GSK3B、RELA、MAPK14、SRC、IGF1R为核心靶点,核心靶点与肿瘤、糖尿病、心血管疾病、肝病等关系密切,主要参与调节PI3K-Akt及与癌症或肿瘤蛋白相关的多种人体信号通路。结论通过系统地探讨金线莲的主要活性成分与其作用靶点和相关疾病的联系,为金线莲的主治功效和用药提供科学的理论依据,并对其他中药的功能定位起到一定参考价值。

Objective To explores the main effect of Anoectochilus roxburghii(Wall.)Lindl.(A.roxburghii)based on the network pharmacology and molecular docking.Method The active components were searched by literature retrieval and filtered by Swiss ADME platform.The potential targets of the active components were predicted by Swiss Target Prediction platform.The PPI network of potential targets was plotted on String platform to identify the targets that play an important role in maintaining the balance of biological networks and the Sybyl-x2.0 software was used for molecular docking verification,David database was used for GO analysis and KEGG pathway enrichment analysis.Cytoscape 3.8.0 software was used to construct"active component-target-pathway"network,and CTD database was used to collect diseases related to core targets.Results 24 active components and 56 major targets(10 core targets)were screened out,among whichα-Linolenic acid,Quercetin,Isorhamnetin,Apigenin and so on were the main active components to play therapeutic effects of A.roxburghii and MAPK1,MAPK3,AKT1,PIK3R1,EGFR,GSK3B,RELA,MAPK14,SRC,IGF1R are core targets.The core targets were closely related to cancer,diabetes mellitus,cardiovascular disease,liver disease,etc.and are mainly involved in the regulation of various human pathways such as PI3K-Akt,cancer-related,proteoglycans in cancer,etc.Conclusion This study systematically discussed the relationship among the major active components,targets and related diseases of A.roxburghii and provides scientific theoretical basis for the efficacy and medication of A.roxburghii.This method has certain reference value for the functional positioning of other Traditional Chinese medicine.