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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