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Understanding the chiral recognitions between neuraminidases and inhibitors: Studies with DFT, docking, and MD methods
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
2012-02-05
DOI10.1002/qua.23046
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
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
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
语种英语
WOS记录号WOS:000298596800028
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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/321008/138067
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
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GB/T 7714
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.
APA Yang, Zhiwei,Wu, Xiaomin,Yang, Gang,Zu, Yuangang,&Zhou, Lijun.(2012).Understanding the chiral recognitions between neuraminidases and inhibitors: Studies with DFT, docking, and MD methods.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,112(3),909-921.
MLA Yang, Zhiwei,et al."Understanding the chiral recognitions between neuraminidases and inhibitors: Studies with DFT, docking, and MD methods".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 112.3(2012):909-921.
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