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