Synthesis, biological evaluation and molecular docking of oxime ether acylhydrazone derivatives as i

来源 :第七届国际分子模拟与信息技术应用学术会议 | 被引量 : 0次 | 上传用户：yiyiyaya13575

【摘要】

：

【作者】

：

Mengwu Xiao Jiao Ye Beibei Li Aixi Hu Ailin Liu

【机构】

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College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China

【出处】

：

第七届国际分子模拟与信息技术应用学术会议

【发表日期】

：

2014年3期

【关键词】

：

Acylhydrazone Synthesis Crystal structure Neuraminidase inhibitory activity Dock

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　　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.

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Synthesis, biological evaluation and molecular docking of oxime ether acylhydrazone derivatives as i

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