[1]周彤,胡帅航,姚子昂,等.基于网络药理学和分子对接方法探讨侯炜教授辨治脑胶质瘤的用药机制[J].西部中医药,2023,36(07):6-12.[doi:10.12174/j.issn.2096-9600.2023.07.02]
　ZHOU Tong,HU Shuaihang,YAO Ziang,et al.Discussion on Professor Hou Wei's Drug Rule of Differentiating and Treating Glioma Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2023,36(07):6-12.[doi:10.12174/j.issn.2096-9600.2023.07.02]
点击复制

基于网络药理学和分子对接方法探讨侯炜教授辨治脑胶质瘤的用药机制
分享到：

《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
36
期数:
2023年07期
页码:
6-12
栏目:
出版日期:
2023-07-15

文章信息/Info

Title:
Discussion on Professor Hou Wei's Drug Rule of Differentiating and Treating Glioma Based on Network Pharmacology and Molecular Docking
作者:
周彤1,2, 胡帅航1, 姚子昂1, 樊柄杰1, 李经蕾1, 李铮1, 侯炜1,2
1.中国中医科学院广安门医院，北京 100053
2.中国中医科学院，北京 100700
Author(s):
ZHOU Tong1,2, HU Shuaihang1, YAO Ziang1, FAN Bingjie1, LI Jinglei1, LI Zheng1, HOU Wei1,2
1.Guang'anmen Hospital, China Academy of Chinese Medical Sciences, Beijing 100053, China
2.China Academy of Chinese Medical Sciences, Beijing 100700, China
关键词:
脑胶质瘤; 中医传承辅助平台; 网络药理学; 分子对接
Keywords:
brain glioma; TCMSP; network pharmacology; molecular docking
分类号:
R259
DOI:
10.12174/j.issn.2096-9600.2023.07.02
文献标志码:
A
摘要:
目的利用中医传承辅助平台分析侯炜教授治疗脑胶质瘤的用药规律，并通过网络药理学方法探讨核心药组多成分-多靶点-多通路治疗脑胶质瘤的作用机制。 方法严格按照疗效判定标准筛选处方，利用关联规则分析显效及有效处方，在TCMSP数据库筛选核心药组的有效成分及靶点，并与OMIM、TTD、GeneCard、DisGeNET数据库筛选所得脑胶质瘤基因取交集，得到候选靶点。借助Cytoscape 3.8.0构建“化合物－靶点－疾病”网络，在STRING平台构建PPI网络，设置拓扑参数筛选核心靶点。利用Metascape平台进行基因本体（gene ontology，GO）分析和京都基因与基因组百科全书（kyoto encyclopedia of genes and genomes，KEGG）富集分析，通过AutoDock Vina软件和Python脚本将核心化合物与核心靶点进行分子对接。 结果共纳入方剂249首，挖掘得到核心药物组合，并筛选活性成分227个，候选靶点30个，KEGG通路165条和GO功能739个。KEGG通路主要为丝裂原活化蛋白激酶(mitogen activated protein kinase，MAPK)信号通路、低氧诱导因子1（hypoxia inducible factor-1，HIF-1)信号通路、癌症相关信号通路。分子对接显示靶点与成分结合活性良好。 结论核心药组可能通过肿瘤蛋白P53、肿瘤坏死因子、MAPK1、MAPK8等靶标作用于MAPK信号通路、HIF-1信号通路及癌症相关信号通路等发挥作用。
Abstract:
ObjectiveTo explore professor Hou Wei's drug rule of treating brain glioma utilizing TCMSP, and expand the mechanism of action of core drug combination in treating brain glioma by multi-component multi-target and multi-pathway. MethodsThe prescriptions were screened strictly according to efficacy discriminant criteria, markedly effective and effective prescriptions were analyzed using association rules, the active ingredients and the targets of the core drug combinations were screened from TCMSP database, the genes of brain glioma were selected from OMIM, TTD, GeneCard and DisGeNET databases, to get the intersection, and obtain the candidate targets. “Compound-targets-disease” network was constructed via Cytoscape3.8.0, PPI network was built in the STRING platform, the topological parameters were set to screen the core targets. Metascape platform was used to carry out GO and KEGG, AutoDock Vina software and Python script were adopted to perform molecular docking of core compound and the core targets. ResultsA total of 249 prescriptions were included, the core drug combinations were mined, and 227 active ingredients, 30 candidate targets, 165 KEGG pathways and 739 GO functions were selected. KEGG pathways mainly contained MAPK signal pathway, HIF-1 signal pathway and cancer related signal pathways. Molecular docking presented good binding activity of the targets and the components. ConclusionCore drug combination may act on MAPK signal pathway, HIF-1 signal pathway and cancer related signal pathway through TP53, TNF, MAPK1 and MAPK8, to develop the effects.

相似文献/References:

[1]张秀荣,王海瑞,季旭明△.基于中医传承辅助平台分析治疗冠心病方剂组方的规律[J].西部中医药,2016,29(01):96.
　ZHANG Xiurong,WANG Hairui,JI Xuming.Analysis on the Principles of the Prescriptions for Coronary Heart Disease Based on Traditional Chinese Medicine Inheritance Support System[J].Western Journal of Traditional Chinese Medicine,2016,29(07):96.
[2]白若冰,荔志云△,任海军.中医中药在脑胶质瘤治疗中的作用研究[J].西部中医药,2018,31(01):134.
　BAI Ruobing,LI Zhiyun,REN Haijun.Research on TCM and Herbs in the Treatment of Glioma[J].Western Journal of Traditional Chinese Medicine,2018,31(07):134.
[3]朱克强,吴向明,张燕丽,等.基于中医传承辅助系统分析贾斌教授治疗胃痛的用药规律[J].西部中医药,2017,30(12):20.
　ZHU Keqiang,WU Xiangming,ZHANG Yanli,et al.Analysis of Professor Jia Bin′s Medication Laws of Treating Stomachache Based on Traditional Chinese Medicine Inheritance Support System[J].Western Journal of Traditional Chinese Medicine,2017,30(07):20.
[4]晏光复,杨锡燕△.基于数据挖掘的老年高血压方剂用药规律分析[J].西部中医药,2018,31(02):62.
　YAN Guangfu,YANG Xiyan.Analysis of Medication Rules of the Prescriptions for Senile Hypertension based on Data Mining[J].Western Journal of Traditional Chinese Medicine,2018,31(07):62.
[5]潘宝峰,罗春蕾,张伟伟,等.基于病案的感染后咳嗽中医证素分布与用药规律研究[J].西部中医药,2018,31(08):54.
　PAN Baofeng,LUO Chunlei,ZHANG Weiwei,et al.Study on the Administration Rules and Syndrome Elements Distribution of Postinfectious Cough Based on Medical Records[J].Western Journal of Traditional Chinese Medicine,2018,31(07):54.
[6]王开放,张建中△.古代治疗糖尿病胃轻瘫组方的用药规律分析[J].西部中医药,2018,31(12):35.
　WANG Kaifang,ZHANG Jianzhong.Analysis of the Medication Rules of Ancient Prescriptions in Treating Diabetic Gastroparesis[J].Western Journal of Traditional Chinese Medicine,2018,31(07):35.
[7]袁振洁,赖乾,郎琰,等.基于中医传承辅助平台分析《傅青主男科》虚劳门用药规律[J].西部中医药,2018,31(12):47.
　YUAN Zhenjie,LAI Qian,LANG Yan,et al.Analysis of Medication Rules for Consumptive Disease in FuQingZhu NanKe Based on TCMISS[J].Western Journal of Traditional Chinese Medicine,2018,31(07):47.
[8]黄颖,郭明凯,李绵莎,等.基于中医传承辅助平台的新型冠状病毒肺炎辨证分型与用药规律分析[J].西部中医药,2022,35(01):5.[doi:10.12174/j.issn.2096-9600.2022.01.02]
　HUANG Ying,GUO Mingkai,LI Miansha,et al.Analysis of Syndrome Differentiation, the Patterns and Medication Rules of COVID-19 Based on TCMISS[J].Western Journal of Traditional Chinese Medicine,2022,35(07):5.[doi:10.12174/j.issn.2096-9600.2022.01.02]
[9]潘宝峰,杨鲲,陈松,等.张仲景柴胡方方族组方规律研究[J].西部中医药,2022,35(01):93.[doi:10.12174/j.issn.2096-9600.2022.01.22]
　PAN Baofeng,YANG Kun,CHEN Song,et al.Study on the Formulation Law of Zhang Zhongjing’s Chaihu Formula Family[J].Western Journal of Traditional Chinese Medicine,2022,35(07):93.[doi:10.12174/j.issn.2096-9600.2022.01.22]
[10]王彩娣,李贝贝,庄逸洋,等.基于中医传承辅助平台探析王旭高治疗虚劳病用药规律[J].西部中医药,2022,35(05):91.[doi:10.12174/j.issn.2096-9600.2022.05.21]
　WANG Caidi,LI Beibei,ZHUANG Yiyang,et al.Wang Xugao's Medication Rules of Treating Consumption Disease Based on TCMISS[J].Western Journal of Traditional Chinese Medicine,2022,35(07):91.[doi:10.12174/j.issn.2096-9600.2022.05.21]

备注/Memo

备注/Memo:
周彤（1996—），女，在读博士研究生。研究方向：恶性肿瘤的中医药防治。国家自然科学基金（82074239）；北京市科学技术委员会计划资助项目（D161100005116001）；国家中医临床基地业务建设科研专项课题资助项目（2015ZSB01）。
更新日期/Last Update: 2023-07-15