摘要
采用分子对接、网络分析预测热毒宁注射液抗流感病毒的分子作用机制,并通过已建立的体外流感病毒神经氨酸酶筛选模型对网络预测结果验证.结果表明,热毒宁注射液所含化合物在化学空间上具有类药性质;网络分析揭示出热毒宁注射液是通过与流感病毒吸附、脱壳、复制以及释放等环节的多个蛋白相互作用发挥抗流感病毒作用的;对于预测的15个活性分子而言,实验结果初步证实,对A型流感病毒,木犀草素呈现较强的抑制作用,槲皮素则呈现较弱的抑制作用,这也初步证实了预测结果.
The mechanisms of the Reduning injection on the influenza virus were studied by computer methods at the molecular level, including docking and network analysis. A neuraminidase （NA） activity assay was used to verify the predicted results in vitro. Results show that most of the compounds in the Reduning injection exhibit good drug-like properties. The mechanism of the Reduning injection may be that it affects viral entry, RNA synthesis, or viral release, which limits influenza virus replication. Potential active molecules of the Reduning injection were found by analyzing the network parameters of compound-target interaction networks. The experimental results suggest that of the potential active molecules, luteolin displayed significant inhibitory activity toward the influenza A virus, while quercetin proved less effective, which supports the predicted results.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2013年第7期1415-1420,共6页
Acta Physico-Chimica Sinica
基金
国家科技部"重大新药创制"项目(2011ZX09304)资助~~
关键词
网络药理学
热毒宁
流感病毒
中药
神经氨酸酶
Network pharmacology
Reduning
Influenza virus
Traditional Chinese medicine
Neuraminidase
