基于网络药理学的桑葚药理功能定位及作用机制分析

Analysis of pharmacological function and mechanism of action of mulberry based on network pharmacology

为了探究桑葚的药理功能及其作用机制,利用网络药理学方法,对桑葚中含有的化合物进行网络数据构建.利用TCMSP和PubChem平台对得到的64种化合物进行筛选,利用Swiss Target Prediction平台预测靶点蛋白,应用Cytoscape软件对潜在的作用靶点进行网络互作分析,同时使用DAVID数据库对靶点进行功能及通路富集分析.最终得到二氢槲皮素、黄芩苷、桑黄素、杨梅酮、山奈酚5种候选化合物. 5种化合物共有71个潜在作用靶点和67条生物途径,主要涉及癌症途径(pathways in cancer);节点数最高的蛋白靶点为caspase-3,应用Schrodinger suite 2017软件进行靶蛋白分子对接,caspase-3与黄芩苷的得分最高.研究结果表明,桑葚中的这些生物途径和靶点蛋白主要与抗肿瘤相关.

In order to explore the pharmacological functions and mechanism of action of mulberry,network pharmacology was used to construct network data for the compounds contained in mulberry. First,TCMSP and PubChem were used to screen the obtained 64 compounds,and Swiss Target Prediction was used to predict the target protein of the obtained compounds.Cytoscape software was used to analyze the network interaction of potential targets,and DAVID database was used to analyze the function and pathway enrichment of targets. Finally,five candidate compounds including taxifolin,astragalin,morin,myricanone,kaempferol were obtained. The five compounds involved with 71 potential targets and 67 biological pathways mainly related to the pathway in cancer. The caspase-3 protein had the highest number of nodes. The target protein molecular docking was carried out by Schrodinger suite 2017 software,and caspase-3 and astragalin had the highest score. The results show that these biological pathways and target proteins in mulberry are mainly related to anti-tumor.