DICP OpenIR
Computer-Based De Novo Designs of Tripeptides as Novel Neuraminidase Inhibitors
Yang, Zhiwei1; Yang, Gang1,2; Zu, Yuangang1; Fu, Yujie1; Zhou, Lijun1
关键词Docking Influenza Neuraminidase Inhibitors Tripeptides H-bonds De Novo Drug Designs
刊名INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
2010-12-01
DOI10.3390/ijms11124932
11期:12页:4932-4951
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]INFLUENZA-VIRUS NEURAMINIDASE ; FREE-ENERGY CALCULATIONS ; AMINO-ACID ZWITTERIONS ; A H5N1 INFECTION ; MOLECULAR-DYNAMICS ; AVIAN INFLUENZA ; PEPTIDE DRUGS ; RESISTANCE ; BINDING ; OSELTAMIVIR
英文摘要The latest influenza A (H1N1) pandemic attracted worldwide attention and called for the urgent development of novel antiviral drugs. Here, seven tripeptides are designed and explored as neuraminidase (NA) inhibitors on the structural basis of known inhibitors. Their interactions with NA are studied and compared with each other, using flexible docking and molecular dynamics simulations. The various composed tripeptides have respective binding specificities and their interaction energies with NA decrease in the order of FRI > FRV > FRT > FHV > FRS > FRG > YRV (letters corresponding to amino acid code). The Arg and Phe portions of the tripeptides play important roles during the binding process: Arg has strong electrostatic interactions with the key residues Asp151, Glu119, Glu227 and Glu277, whereas Phe fits well in the hydrophobic cave within the NA active site. Owing to the introduction of hydrophobic property, the interaction energies of FRV and FRI are larger; in particular, FRI demonstrates the best binding quality and shows potential as a lead compound. In addition, the influence of the chemical states of the terminal amino acids are clarified: it is revealed that the charged states of the N-terminus (NH3+) and C-terminus (COO-) are crucial for the tripeptide inhibitory activities and longer peptides may not be appropriate. In addition, the medium inhibiting activity by acetylation of the N-terminus indicates the possible chemical modifications of FRI. Experimental efforts are expected in order to actualize the tripeptides as potent NA inhibitors in the near future.
语种英语
WOS记录号WOS:000285708000011
引用统计
被引频次:11[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142111
专题中国科学院大连化学物理研究所
作者单位1.NE Forestry Univ, Minist Educ, Key Lab Forest Plant Ecol, Harbin 150040, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714
Yang, Zhiwei,Yang, Gang,Zu, Yuangang,et al. Computer-Based De Novo Designs of Tripeptides as Novel Neuraminidase Inhibitors[J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,2010,11(12):4932-4951.
APA Yang, Zhiwei,Yang, Gang,Zu, Yuangang,Fu, Yujie,&Zhou, Lijun.(2010).Computer-Based De Novo Designs of Tripeptides as Novel Neuraminidase Inhibitors.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,11(12),4932-4951.
MLA Yang, Zhiwei,et al."Computer-Based De Novo Designs of Tripeptides as Novel Neuraminidase Inhibitors".INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 11.12(2010):4932-4951.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Yang, Zhiwei]的文章
[Yang, Gang]的文章
[Zu, Yuangang]的文章
百度学术
百度学术中相似的文章
[Yang, Zhiwei]的文章
[Yang, Gang]的文章
[Zu, Yuangang]的文章
必应学术
必应学术中相似的文章
[Yang, Zhiwei]的文章
[Yang, Gang]的文章
[Zu, Yuangang]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。