摘要
利用分子对接与网络分析方法研究银黄口服液所含222种化合物的化学空间分布,并探索了这些化合物与29个呼吸道感染相关靶标间的相互作用。化学空间分布结果表明,银黄口服液中大部分化合物具有明显的类药性;生物网络分析结果表明,银黄口服液抗呼吸道感染作用机制可能与靶向炎症反应中的相关酶有关。
The chemical space distribution of 222 compounds from two kinds of Chinese Herbs of Yinhuang oral liquid and the interactions between these compounds and 29 approved drug targets related to respiratory tract infections were studied with molecular docking and network analysis methods. The chemical space distribution results indicated that most of the compounds have good drug-like properties. The bio-network analysis shows that the action mechanism of Yinhuang oral liquid may be associated with the enzymes related to inflammation response.
出处
《计算机与应用化学》
CAS
2016年第9期971-975,共5页
Computers and Applied Chemistry
基金
国家重大新药创制项目(2013ZX09402203)
关键词
化学空间
分子对接
网络药理学
银黄口服液
呼吸道感染
chemical space
molecular docking
network pharmacology
Yinhuang oral liquid
respiratory tract infections
