摘要
目的应用虚拟筛选方法预测固本止咳膏的活性成分及其作用靶标,以期阐明固本止咳膏活性成分的协同机制。方法通过文献收集固本止咳膏复方原材料有关的117个化合物。选取三个炎症中关键酶6COX、1A4G、1LRY作受体,应用iGEMDOCK软件对117个化合物分子进行分子对接,发现了19个活性分子。再用SePreSA进行反向分子对接预测这些活性成分的作用靶标。结果预测了固本止咳膏中活性成分及其分子靶标。结论初步阐释固本止咳膏在抗炎、抗菌和抗病毒方面的作用机制,为下一步研究壮药固本止咳膏的作用靶标选取提供理论指导,为复方壮药开发提供一种新的研究策略。
AIM In order to elaborate the collaborative mechanism of active compounds in Guben Zhike Elec- turary, a method of virtual screening was proposed to forecast Guben Zhike Electurary＇ s active compounds and tar- gets. METHODS Firstly, 117 compounds of Guben Zhike Electurary were collected through literature and other materials. Secondly, the 19 active compounds were found in the 117 compounds, which were docked with 3 key enzymes （ pdb code ： 6COX, 1A4G and 1LRY, which was the target of the anti-inflammatory, antibacterial and an- tiviral, respectively） by iGEMDOCK. Finally, the 19 active compounds＇ targets were predicted by the reverse doc- king software SePreSA. RESULTS Active compounds and target of Guben Zhike Electurary were confirmed. The mechanism of action in anti-inflammatory, antibacterial and antivirus were explained. CONCLUSION All above will lay the foundation of further study of Guben Zhike Electurary, and provide new strategies of modern develop- ment of compound of Zhuang medicine at the same time.
出处
《中成药》
CAS
CSCD
北大核心
2014年第3期559-562,共4页
Chinese Traditional Patent Medicine
基金
梧州市科技局-广西大学校市对接项目(2011)
关键词
壮药
固本止咳膏
活性成分
虚拟筛选
分子对接
作用靶标
Zhuang medicine
Guben Zhike Electurary
active compounds
virtual screening
dock
target
