摘要
研究“当归-川芎”药对的网络药理学机制,并用分子对接进行验证.通过检索数据库和文献,筛选出当归和川芎的活性成分及靶点,构建“成分-靶点”网络,得到关键靶点,分析其与FDA批准药物靶点的共同靶点,建立“共同靶点-疾病”网络.将关键靶点进行基因功能和KEGG通路分析,药对活性成分与关键靶点进行分子对接,共筛选出“当归-川芎”药对活性成分14个,对应257个靶点,分析“成分-靶点”网络得到54个关键靶点,与FDA批准药物靶点的共同靶点有34个,涉及113种疾病.关键靶点主要参与155个生物学过程、29个细胞组分和66个分子功能,还参与了Pathways in cancer,Estrogen signaling pathway,Proteoglycans in cancer等58条信号通路.分子对接结果表明:6个活性成分与7个靶点对接成功.揭示了“当归-川芎”药对的主要活性成分、靶点、潜在治疗的疾病及作用机制,为其临床应用提供了参考.
This study was designed to explore the network pharmacology mechanism of the drug pair Angelicae Sinensis Radix-Chuanxiong Rhizoma,and verify it with molecular docking.First,the main active components and targets in the drug pair Angelicae Sinensis Radix-Chuanxiong Rhizoma were screened from literature,TCMSP and SEA databases.Next,a“component-target”network was established for key target analysis.Then,the common targets between the key targets and the FDA approved drug targets were selected to construct a“common targets-disease”network.The key targets were subjected to GO enrichment and KEGG pathway analysis.Finally,molecular docking verification was accomplished between the active ingredients and the key targets.A total of 14 active compounds were screened out with 257 targets from this drug pair.Fifty-four key targets were obtained from analyzing the“components-target”network.Thirty-four common targets between the key targets and the FDA approved drug targets were closely related to 113 diseases.The key targets were involved in 155 biological processes,29 cell components and 66 molecular functions,and in 58 pathways,including pathways in cancer,estrogen signaling pathway and proteoglycans in cancer.In molecular docking,6 active ingredients showed binding activity with 7 targets.The active components,targets and mechanism of the drug pair Angelicae Sinensis Radix-Chuanxiong Rhizoma were revealed in this research for clinical application.
作者
袁可欣
谭艺
张成玲
韦佳慧
戴雪杉
徐晓玉
陈怡
YUAN Kexin;TAN Yi;ZHANG Chenglin;WEI Jiahui;DAI Xueshan;XU Xiaoyu;CHEN Yi(School of Pharmaceutical Sciences and Chinese Medicine,Southwest University/Chongqing Key Laboratory of New Drug Screening from Traditional Chinese Medicine/National Demonstration Center for Experimental Pharmacy Education of Southwest University,Chongqing 400715,China)
出处
《西南大学学报（自然科学版）》
CAS
CSCD
北大核心
2021年第10期77-83,共7页
Journal of Southwest University(Natural Science Edition)
基金
国家自然科学基金项目(81773984,81402441)
重庆市自然科学基金面上项目(cstc2020jcyj-msxmX0451)
重庆市卫生局中医药科研项目(2020ZY023665)
西南大学国家级药学实验教学示范中心资助的创新实验项目(XY2017-CXZD-04).
关键词
当归
川芎
药对
网络药理学
分子对接
Angelicae Sinensis Radix
Chuanxiong Rhizoma
drug pair
network pharmacology
molecular docking
