Synthesis, biological evaluation and molecular docking of oxime ether acylhydrazone derivatives as influenza neuraminidase inhibitors
A series of oxime ether acylhydrazone derivative (3a-3s) were synthesized and fully characterized by 1H NMR and 13C NMR.The crystal structure of compound 3b was further determined by single-crystal X-ray diffraction.All of the derivatives were evaluated in vitro for neuraminidase (NA) inhibitory activities against influenza virus A (H1N1).Compounds 3m and 3n showed the most potent activity with IC50 values of 11.29 μg/ml and 15.13 μg/ml, respectively.Molecular docking was performed by AutoDock Vina to study the interactions between the protein and compound 3m.The docking results revealed the potential binding model of the title compounds (”430 Cavity-Linker-SA Cavity” model) which provided a new clue for the design of NA inhibitors with stronger activities against influenza virus.
Acylhydrazone Synthesis Crystal structure Neuraminidase inhibitory activity Docking
Mengwu Xiao Jiao Ye Beibei Li Aixi Hu Ailin Liu
College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, B
国内会议
苏州
英文
422-446
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）