Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site

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	Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site
	Zhang XD 1; Wang X 1; Liu CQ*1,2,3; liucq@ynu.edu.cn
	2005
发表期刊	Journal of Molecular Structure: THEOCHEM
ISSN	0166-1280
卷号	730 期号:1-2 页码:85-94
合作性质	其它
摘要	To understand pharmacophore properties of pyranmycin derivatives and to design novel inhibitors of 16S rRNA A site, comparative molecular field analysis (CoMFA) approach was applied to analyze three-dimensional quantitative structure-activity relationship (3D-QSAR) of 17 compounds. AutoDock 3.0.5 program was employed to locate the orientations and conformations of the inhibitors interacting with 16S rRNA A site. The interaction mode was demonstrated in the aspects of inhibitor conformation, hydrogen bonding and electrostatic interaction. Similar binding conformations of these inhibitors and good correlations between the calculated binding free energies and experimental biological activities suggest that the binding conformations of these inhibitors derived from docking procedure were reasonable. Robust and predictive 3D-QSAR model was obtained by CoMFA with q(2) values of 0.723 and 0.993 for cross-validated and noncross-validated, respectively. The 3D-QSAR model built here will provide clear guidelines for novel inhibitors design based on the Pyranmycin derivatives against 16S rRNA A site.
关键词	Pyranmycin Derivatives 16s Rrna a Site Docking 3d-qsar Comfa
资助者	This research work is financially supported by the National Natural Science Foundation of China (Grant No. 39970412, 90208018 and 90303018). ; This research work is financially supported by the National Natural Science Foundation of China (Grant No. 39970412, 90208018 and 90303018). ; This research work is financially supported by the National Natural Science Foundation of China (Grant No. 39970412, 90208018 and 90303018). ; This research work is financially supported by the National Natural Science Foundation of China (Grant No. 39970412, 90208018 and 90303018).
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收录类别	SCI
语种	英语
资助者	This research work is financially supported by the National Natural Science Foundation of China (Grant No. 39970412, 90208018 and 90303018). ; This research work is financially supported by the National Natural Science Foundation of China (Grant No. 39970412, 90208018 and 90303018). ; This research work is financially supported by the National Natural Science Foundation of China (Grant No. 39970412, 90208018 and 90303018). ; This research work is financially supported by the National Natural Science Foundation of China (Grant No. 39970412, 90208018 and 90303018).
文献类型	期刊论文
条目标识符	http://ir.kiz.ac.cn/handle/152453/5357
专题	其他
通讯作者	liucq@ynu.edu.cn
作者单位	1.Modern Theoretical Biology Center, Yunnan University, Kunming 650091, China 2.Kunming Institute of Zoology, Chinese Academy of Sciences, Kunming 650223, China 3.Center for Theoretical Biology, Peking University, Beijing 100871, China
推荐引用方式 GB/T 7714	Zhang XD,Wang X,Liu CQ*,et al. Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site[J]. Journal of Molecular Structure: THEOCHEM,2005,730(1-2):85-94.
APA	Zhang XD,Wang X,Liu CQ*,&liucq@ynu.edu.cn.(2005).Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site.Journal of Molecular Structure: THEOCHEM,730(1-2),85-94.
MLA	Zhang XD,et al."Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site".Journal of Molecular Structure: THEOCHEM 730.1-2(2005):85-94.

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