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基于网络药理学及分子对接探讨雷公藤治疗肝癌的作用机制(PDF)

《云南中医学院学报》[ISSN:1000-2723/CN:53-1048/R]

期数:
2021年01期
页码:
68-75
栏目:
方药研究
出版日期:
2021-06-28

文章信息/Info

Title:
The Mechanism of Tripterygium Wilfordii in the Treatment of Liver Cancer Based on Network Pharmacology and Molecular Docking
文章编号:
1000-2723(2021)01-0068-08
作者:
朱文豪1周 青2童东昌1张 振1郭垠梅1宁迪敏1黄 振1郑 飘1田雪飞1△
(1. 湖南中医药大学中西医结合学院,湖南 长沙 410208;2. 湖南中医药大学第一附属医院,湖南 长沙 410007)
Author(s):
ZHU Wenhao1 ZHOU Qing2 TONG Dongchang1 ZHANG Zhen1 GUO Yinmei1 NING Dimin1 HUANG Zhen1 ZHENG Piao1 TIAN Xuefei1
(1. College of Integrated Traditional Chinese and Western Medicine, Hunan University ofChinese Medicine, Changsha 410208, China;2. The First Affiliated Hospital of Hunan University of Chinese Medicine, Changsha, 410007, China)
关键词:
肝癌雷公藤网络药理学分子对接作用机制
Keywords:
liver cancer Tripterygium Wilfordii network pharmacology molecular docking mechanism of action
分类号:
R285
DOI:
10.19288/j.cnki.issn.1000-2723.2021.01.009
文献标识码:
A
摘要:
目的运用网络药理学方法及分子对接技术对雷公藤治疗肝癌的主要活性成分及其潜在作用机制进行探讨。方法 通过中药系统药理学数据库与分析平台(TCMSP)筛选雷公藤主要活性成分及其预测靶点;在DrugBank、GeneCards、OMIM、TTD数据库中筛选肝癌相关靶点;通过R语言软件映射得到雷公藤治疗肝癌靶点,并绘制韦恩图;在STRING网站构建治疗靶点PPI网络图;应用Cytoscape 软件构建"雷公藤-活性成分-靶点-肝癌"互作网络图;通过R语言软件对治疗靶点进行GO功能分析和KEGG通路富集分析;应用PubChem、RCSB PDB数据库,AutoDock、PyMOL软件对药物潜在活性成分与关键靶点进行分子对接。结果 共筛选出活性成分51个和潜在治疗靶点120个,靶点主要涉及酰胺结合、肽结合、DNA结合转录因子结合等生物学过程,并主要富集于卡波西肉瘤相关疱疹病毒感染、乙型肝炎、流体剪切应力和动脉粥样硬化等信号通路中。分子对接验证显示对接得分大于-5kcal/mol占100%,即所有靶点与成分的结合活性较好。结论 通过网络药理学方法及分子对接技术证实了雷公藤多成分、多靶点、多途径的作用特点,预测了雷公藤治疗肝癌的潜在作用机制,为后续进一步开发和应用提供理论依据。
Abstract:
Objective To explore the main active components and potential mechanism of Tripterygium Wilfordii in the treatment of liver cancer by network pharmacology and molecular docking technique. Methods Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) was used to screen the main active components and targets of Tripterygium Wilfordii; Drugbank, Genecards, OMIM and TTD database were used to screen liver cancer targets; The therapeutic target of Tripterygium Wilfordii for liver cancer was mapped by R language and drawing Venn diagram, the PPI network graph of the therapeutic target was constructed by STRING, Cytoscape was used to construct the interaction network of “Tripterygium Wilfordii-active components-target-liver cancer”; The Go function and KEGG pathway were analyzed by R language software; PubChem, RCSB PDB database, AutoDock and PyMOL software were used for molecular docking between potential components and key targets. Results A total of 51 active components and 120 potential therapeutic targets were selected, which mainly involved the biological processes of amide binding, peptide binding and DNA-binding transcription factor binding, it is mainly concentrated in the signal pathways of Kaposi sarcoma-associated herpesvirus infection, hepatitis B, fluid shear stress and arteriosclerosis. Molecular docking verification showed that the docking score was more than-5kcal/mol accounted for 100%, which means that all the targets had high docking activity with the components. Conclusion Through the network pharmacology method and molecular docking technology, we have confirmed the action characteristics of Tripterygium Wilfordii multi-component, multi-target, multi-pathway, and predicted the potential mechanism of Tripterygium Wilfordii in the treatment of liver cancer, it provides a theoretical basis for further development and application.

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备注/Memo

备注/Memo:
收稿日期: 2021 - 02- 06基金项目: 国家自然科学基金面上项目(82074450);湖南省自然科学基金面上项目(2020JJ4066);湖南省高层次卫生人才“225”工程培养项目资助(湘卫函【2019】196号);中医方证研究转化医学湖南省重点实验室(2018TP1021)第一作者简介: 朱文豪(1995-),男,在读硕士研究生,研究方向:中西医结合防治肿瘤。△通信作者: 田雪飞,E-mail: tianxuefei003640@163.com
更新日期/Last Update: 1900-01-01