摘要
本文基于数据挖掘、网络药理学及分子对接方法,探讨乳香-没药药对治疗乳腺癌的分子机制。采用Apriori关联规则算法挖掘出乳香-没药药对并建立决策树模型,使用Cytoscape软件构建“化合物-靶点”可视化网络及蛋白互作网络,再运用David数据库进行GO富集分析和KEGG通路富集分析,并对“有效成分-靶点”拓扑分析所得度值较高的有效成分进行分子对接。结果表明乳香-没药有效成分53个,相关靶点329个,拓扑分析出81个核心靶点信息,GO分析共包含248条生物过程、60条细胞组分、94条分子功能,39条KEGG富集结果。分子对接结果显示与关键靶点对接较好的成分有3-甲氧基呋喃鸟苷-9-烯-8-酮、乳香酸、槲皮素。本研究初步揭示了乳香-没药通过多成分、多靶点、多通路发挥治疗乳腺癌的作用,为其药物研发提供新的方向及依据。
Based on data mining,network pharmacology and molecular docking,the molecular mechanism of frankincense-myrrh in the treatment of breast cancer was discussed.The frankincense-myrrh pair is mined by Apriori association rule algorithm and the decision tree model is established.The“compound-target”visual network and protein interaction network were constructed by using Cytoscape software.Then,go enrichment analysis and KEGG pathway enrichment analysis were carried out by using David database,and the active components with high degree value obtained from“active component-target”topology analysis were connected.The results showed that there were 53 active components of frankincense-myrrh,329 related targets and 81 core target information were obtained by topological analysis.Go analysis included 248 biological processes,60 cell components,94 molecular functions,and 39 KEGG enrichment results.Molecular docking results showed that the components with good docking with key targets were 3-methoxyfuraguanosine-9-en-8-one,mastic acid and quercetin.This study preliminarily reveals that frankincense-myrrh plays a role in the treatment of breast cancer through multi-component,multi-target and multi-channel,and provides a new direction and basis for drug research and development.
作者
姚慧
孙涛
徐君南
YAO Hui;SUN Tao;XU Jun-nan(Graduate School of Liaoning University of Traditional Chinese Medicine,Shenyang 116620,China;Liaoning Cancer Hospital,Shenyang 110042,China)
出处
《天然产物研究与开发》
CAS
CSCD
2021年第12期2107-2118,共12页
Natural Product Research and Development
基金
CSCO基金(Y-2019Genecast-019)
辽宁省重点攻关项目(2018225076)
辽宁省“兴辽计划”青年拔尖人才(XLYC1907160)
吴阶平基金(320675018541)。
关键词
乳香-没药
乳腺癌
数据挖掘
网络药理学
分子对接
作用机制
frankincense-myrrh
breast cancer
data mining
network pharmacology
molecular docking
mechanism of action
