Agonist-PPAR gamma interactions: Molecular modeling study with docking approach

doi:10.1002/qua.10575

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	Agonist-PPAR gamma interactions: Molecular modeling study with docking approach
	Xu, XY; Cheng, F; Shen, JH; Luo, XM; Chen, LL; Yue, LD; Du, Y; Ye, F; Jiang, SH; Zhu, DY
刊名	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
	2003-07-05
卷号	93 期号:6 页码:405-410
关键词	PPAR gamma agonists molecular docking FlexX pharmacophore
ISSN号	0020-7608
DOI	10.1002/qua.10575
文献子类	Article
英文摘要	Docking simulation of 18 agonists with the ligand binding pocket (LBP) of PPARgamma has been performed. The binding conformations and binding affinities of these agonists were obtained by use of the flexible docking protocol FlexX. Test compound calculations indicated that FlexX can reproduce the binding conformation of the crystal structure (root mean square deviation = 1.43 Angstrom); moreover, the predicted binding affinities correlate well with the activities of these agonists. The interaction model and pharmacophore of PPARgamma agonists were derived and the difference in biologic activities of these agonists can be well explained. The PPARgamma agonists must have both polar head and the hydrophobic tail, which form hydrogen bonds and hydrophobic contacts with hydrophilic and hydrophobic regions of the LBP of PPARgamma, respectively. In addition, a suitable linker is also necessary. (C) 2003 Wiley Periodicals, Inc.
WOS关键词	ACTIVATED RECEPTOR-GAMMA ; LIGAND ; RECOGNITION ; BINDING
WOS研究方向	Chemistry ; Mathematics ; Physics
语种	英语
出版者	JOHN WILEY & SONS INC
WOS记录号	WOS:000183515600004
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274211]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室
通讯作者	Jiang, HL
作者单位	Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, State Key Lab Drug Res,Ctr Drug Discovery & Desig, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Xu, XY,Cheng, F,Shen, JH,et al. Agonist-PPAR gamma interactions: Molecular modeling study with docking approach[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2003,93(6):405-410.
APA	Xu, XY.,Cheng, F.,Shen, JH.,Luo, XM.,Chen, LL.,...&Chen, KX.(2003).Agonist-PPAR gamma interactions: Molecular modeling study with docking approach.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,93(6),405-410.
MLA	Xu, XY,et al."Agonist-PPAR gamma interactions: Molecular modeling study with docking approach".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 93.6(2003):405-410.