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题名: Understanding the chiral recognitions between neuraminidases and inhibitors: Studies with DFT, docking, and MD methods
作者: Yang, Zhiwei1;  Wu, Xiaomin1;  Yang, Gang1, 2;  Zu, Yuangang1;  Zhou, Lijun1
关键词: docking ;  neuraminidase ;  protein-ligand interactions ;  relative stability ;  stereoisomer
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2012-02-05
DOI: 10.1002/qua.23046
卷: 112, 期:3, 页:909-921
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: The chiral recognitions between various neuraminidases (NA) and 5-[(1R,2S)-1-(acetylamino)-2- methoxy-2-methylpentyl]-4-[(1Z)-1-propenyl)-(4S,5R)]-D-proline (BL) stereoisomers have been theoretically studied. The zwitterions of BL are responsible for the bioactivities, and electrostatic rather than van der Waals (vdW) contributions play a significant role. With the presence of NA proteins, the orders of relative stabilities of the BL stereoisomers are greatly altered; meanwhile, the ranges are significantly enlarged, ensuring the respective recognitions of the BL9z, BL3z, BL2z, and BL1z stereoisomers by the N1, N2, N9 subtype, and B type NA proteins. It is mainly due to geometric complementarities of the NA active sites with the BL carboxyl and propenyl groups. The recognitions of proteins with chiral ligands are rather targeted, even applicable to N2 and N9 with high structural similarities. Thus, the significance of chirality is addressed for the designs of anti-influenza drugs, which aids our understanding of chiral recognitions between proteins and ligands. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
关键词[WOS]: INFLUENZA-VIRUS NEURAMINIDASE ;  FREE-ENERGY CALCULATIONS ;  AMINO-ACID ZWITTERIONS ;  MOLECULAR-DYNAMICS ;  IN-VITRO ;  LIGAND INTERACTIONS ;  POTENT INHIBITOR ;  DRUG-RESISTANCE ;  SUBTYPE N1 ;  OSELTAMIVIR
语种: 英语
WOS记录号: WOS:000298596800028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138067
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
Yang, Zhiwei,Wu, Xiaomin,Yang, Gang,et al. Understanding the chiral recognitions between neuraminidases and inhibitors: Studies with DFT, docking, and MD methods[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2012,112(3):909-921.
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