物理化学学报 >> 2013, Vol. 29 >> Issue (07): 1415-1420.doi: 10.3866/PKU.WHXB201304171

理论与计算化学 上一篇    下一篇

利用网络药理学方法研究热毒宁注射液抗流感病毒的分子作用机制

张新庄1, 萧伟2, 徐筱杰3, 王振中2, 曹亮2, 孙兰2   

  1. 1 南京中医药大学药学院, 南京 210046;
    2 康缘药业中药制药新技术国家重点实验室, 江苏 连云港 222002;
    3 北京大学化学与分子工程学院, 北京 100871
  • 收稿日期:2013-02-22 修回日期:2013-04-17 发布日期:2013-06-14
  • 通讯作者: 萧伟, 徐筱杰 E-mail:xw_kanion@163.com;xiaojxu@pku.edu.cn
  • 基金资助:

    国家科技部“重大新药创制”项目(2011ZX09304)资助

Study on Mechanism of the Reduning Injection on the Influenza Virus Using Network Pharmacology Method

ZHANG Xin-Zhuang1, XIAO Wei2, XU Xiao-Jie3, WANG Zhen-Zhong2, CAO Ling2, SUN Lan2   

  1. 1 College of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210046, P. R. China;
    2 National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang 222002, Jiangsu Province, P. R. China;
    3 College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China
  • Received:2013-02-22 Revised:2013-04-17 Published:2013-06-14
  • Contact: XIAO Wei, XU Xiao-Jie E-mail:xw_kanion@163.com;xiaojxu@pku.edu.cn
  • Supported by:

    The project was supported by the“Innovative Drug Development”Key Project of the Ministry of Science and Technology of China (2011ZX09304).

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.

关键词: 网络药理学, 热毒宁, 流感病毒, 中药, 神经氨酸酶

Abstract:

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.

Key words: Network pharmacology, Reduning, Influenza virus, Traditional Chinese medicine, Neuraminidase

MSC2000: 

  • O641