中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Binding mechanism of h5n1 influenza virus neuraminidase with ligands and its implication for drug design

文献类型:期刊论文

作者Gong, Ke1; Li, Lin1; Wang, Jing-Fang2; Cheng, Feng3; Wei, Dong-Qing1,4; Chou, Kuo-Chen4
刊名Medicinal chemistry
出版日期2009-05-01
卷号5期号:3页码:242-249
关键词H5n1 Avian influenza Bird flu Drug design Neuraminidase Structural bioinformatics Active site Ag7088
ISSN号1573-4064
通讯作者Wei, dong-qing(dqwei@sjtu.edu.cn)
英文摘要To simulate new strategies for designing effective drugs against bird flu, we have carried out extensive studies by using various computer-aided drug design tools. molecule ag7088 was first docked to the active site of h5n1 avian influenza neuraminidase (pbd code: 2hty). the results thus obtained were compared with those by docking zanamivir (relenza) and oseltamivir (tamiflu) to the same receptor, respectively. it has been found that the compound ag7088 has better binding energy than zanamivir and oseltamivir. thus, it was adopted as a template to perform the similarity search of 392,698 druggable compounds in order to find the leading candidates for the next step of modeling studies. nine analogs of ag7088 were singled out through a series of docking studies. finally, the molecular dynamics simulation technique was utilized to investigate into the binding interactions between the h5n1 receptor and the nine analogs, with a focus on the binding pocket, intermolecular surfaces and hydrogen bonds. this study may be used as a guide for mutagenesis studies for designing new inhibitors against h5n1.
WOS关键词CORONAVIRUS MAIN PROTEINASE ; PREDICTING SIGNAL PEPTIDES ; PROTEASE CLEAVAGE SITES ; 3D STRUCTURE ; AVIAN INFLUENZA ; A VIRUS ; SUBCELLULAR-LOCALIZATION ; COMPUTATIONAL APPROACH ; ALZHEIMERS-DISEASE ; TERTIARY STRUCTURE
WOS研究方向Pharmacology & Pharmacy
WOS类目Chemistry, Medicinal
语种英语
WOS记录号WOS:000265799100005
出版者BENTHAM SCIENCE PUBL LTD
URI标识http://www.irgrid.ac.cn/handle/1471x/2404981
专题中国科学院大学
通讯作者Wei, Dong-Qing
作者单位1.Shanghai Jiao Tong Univ, Coll Life Sci & Biotechnol, Shanghai 200240, Peoples R China
2.Chinese Acad Sci, Grad Sch, Shanghai Inst Biol Sci, Key Lab Syst Biol,Bioinformat Ctr, Shanghai 200031, Peoples R China
3.Univ Virginia, Dept Biophys, Charlottesville, VA USA
4.Gordon Life Sci Inst, San Diego, CA 92130 USA
推荐引用方式
GB/T 7714
Gong, Ke,Li, Lin,Wang, Jing-Fang,et al. Binding mechanism of h5n1 influenza virus neuraminidase with ligands and its implication for drug design[J]. Medicinal chemistry,2009,5(3):242-249.
APA Gong, Ke,Li, Lin,Wang, Jing-Fang,Cheng, Feng,Wei, Dong-Qing,&Chou, Kuo-Chen.(2009).Binding mechanism of h5n1 influenza virus neuraminidase with ligands and its implication for drug design.Medicinal chemistry,5(3),242-249.
MLA Gong, Ke,et al."Binding mechanism of h5n1 influenza virus neuraminidase with ligands and its implication for drug design".Medicinal chemistry 5.3(2009):242-249.

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来源:中国科学院大学

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