Discovering Potent Small Molecule Inhibitors of Cyclophilin A Using de Novo Drug Design Approach

doi:10.1021/jm9008295

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	Discovering Potent Small Molecule Inhibitors of Cyclophilin A Using de Novo Drug Design Approach
	Ni, Shuaishuai 3; Yuan, Yaxia 1,2; Huang, Jin 3; Mao, Xiaona 3; Lv, Maosheng 3; Zhu, Jin 3; Shen, Xu3,4 ; Pei, Jianfeng 1,2; Lai, Luhua 1,2; Jiang, Hualiang3,4
刊名	JOURNAL OF MEDICINAL CHEMISTRY
	2009-09-10
卷号	52 期号:17 页码:5295-5298
ISSN号	0022-2623
DOI	10.1021/jm9008295
文献子类	Article
英文摘要	This work describes an integrated approach of de novo drug design, chemical synthesis, and bioassay for quick identification of a series of novel small molecule cyclophilin A (CypA) inhibitors (1-3). The activities or the two most potent CypA inhibitors (3h and 3i) are 2.59 and 1.52 nM, respectively, which are about 16 and 27 times more potent than that of cyclosporin A. This study clearly demonstrates the power of our de novo drug design strategy and the related program LigBuilder 2.0 in drug discovery.
资助项目	National Natural Science Foundation of China[90813005] ; 863 Hi-Tech Program of China[2006AA020400] ; 863 Hi-Tech Program of China[2006AA02Z337] ; 863 Hi-Tech Program of China[2007-AA02Z147] ; China 111 Project[B07023] ; Shanghai Rising-Star Program[07QA14013] ; Shanghai Pujiang Program[PJ200700247]
WOS关键词	CYTOSOLIC BINDING-PROTEIN ; BIOLOGICAL EVALUATION ; CHEMICAL INHIBITORS ; IMMUNOPHILINS ; LIGANDS ; CALCINEURIN ; ISOMERASES ; COMPLEXES ; BIOASSAY ; CELLS
WOS研究方向	Pharmacology & Pharmacy
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000269655500002
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/279132]
专题	药物发现与设计中心
通讯作者	Pei, Jianfeng
作者单位	1.Peking Univ, Ctr Theoret Biol, Beijing 100871, Peoples R China; 2.Peking Univ, Coll Chem & Chem Engn, Coll Chem,BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100871, Peoples R China; 3.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China; 4.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Ni, Shuaishuai,Yuan, Yaxia,Huang, Jin,et al. Discovering Potent Small Molecule Inhibitors of Cyclophilin A Using de Novo Drug Design Approach[J]. JOURNAL OF MEDICINAL CHEMISTRY,2009,52(17):5295-5298.
APA	Ni, Shuaishuai.,Yuan, Yaxia.,Huang, Jin.,Mao, Xiaona.,Lv, Maosheng.,...&Li, Jian.(2009).Discovering Potent Small Molecule Inhibitors of Cyclophilin A Using de Novo Drug Design Approach.JOURNAL OF MEDICINAL CHEMISTRY,52(17),5295-5298.
MLA	Ni, Shuaishuai,et al."Discovering Potent Small Molecule Inhibitors of Cyclophilin A Using de Novo Drug Design Approach".JOURNAL OF MEDICINAL CHEMISTRY 52.17(2009):5295-5298.