Monatshefte für Chemie - Chemical Monthly

, Volume 149, Issue 11, pp 2037–2046 | Cite as

Design, synthesis, and in vitro evaluation of epigoitrin derivatives as neuraminidase inhibitors

  • Fanli Meng
  • Yan YinEmail author
  • Cheng Lu
  • Yongbin Duan
  • Yaohua Zhu
  • Chen Huang
  • Yiming Zhou
  • Xu Xu
  • Fanhong Wu
Original Paper


Influenza is an infectious disease which results in numerous epidemics every year. At present, neuraminidase is regarded, as the key therapeutic target against influenza and several well-known neuraminidase inhibitors are widely used as anti-influenza drugs. Combined computational methods including 3D-QSAR and molecular docking were applied to explore the structural–activity relationship with Xu’s compounds as the data set. Ten epigoitrin derivatives were then designed based on the computational results and they displayed 11.1–85.5 μM inhibitory potencies against neuraminidase in the in vitro biological evaluation. The combined computational studies did not only present the structural–activity relationship of Xu’s inhibitors, but also guide the designation of epigoitrin derivatives as novel neuraminidase inhibitors.

Graphical abstract


Drug research Neuraminidase inhibitors Enzymes QSAR Molecular modeling Epigoitrin 



The work was supported by National Natural Science Foundation of China (Grant No. 21502117), Shanghai Municipal Education Commission (Plateau Discipline Construction Program), and the Collaboration Innovation Foundation of Shanghai Institute of Technology (No. XTCX2016-3). Support from Prof. Gang Zhao and Prof. Guanjun Wang was also greatly appreciated.

Supplementary material

706_2018_2245_MOESM1_ESM.doc (1.1 mb)
Supplementary material 1 (DOC 1139 kb)


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Copyright information

© Springer-Verlag GmbH Austria, part of Springer Nature 2018

Authors and Affiliations

  • Fanli Meng
    • 1
  • Yan Yin
    • 1
    Email author
  • Cheng Lu
    • 1
  • Yongbin Duan
    • 1
  • Yaohua Zhu
    • 1
  • Chen Huang
    • 1
  • Yiming Zhou
    • 2
  • Xu Xu
    • 1
  • Fanhong Wu
    • 1
  1. 1.School of Chemical and Environmental EngineeringShanghai Institute of TechnologyShanghaiChina
  2. 2.School of Perfume and Aroma TechnologyShanghai Institute of TechnologyShanghaiChina

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