Identification of small molecule sphingomyelin synthase inhibitors

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	Identification of small molecule sphingomyelin synthase inhibitors
	DENG XIAODONG 1; LIN FU 1; ZHANG YA 1; LI YAN 1; ZHOU LU 1; LOU BIN 1; LI YUE 1; DONG JIBIN 1; DING TINGBO 1; JIANG XIANCHENG 1
刊名	Eur. J. Med. Chem.
	2014
卷号	73 页码:1-7
其他题名	Identification of small molecule sphingomyelin synthase inhibitors
通讯作者	王任小 ; YE DEYONG
英文摘要	Sphingomyelin synthase (SMS), which catalyzes ceramide as one of the substrates to produce sphingomyelin, is a critical factor in the sphingolipid biosynthesis pathway. Recent studies indicated that SMS could serve as a novel potential drug target for the treatment of various metabolic diseases such as insulin resistance and atherosclerosis. However, very few small-molecule inhibitors of SMS are known. In this study, we performed structure-based virtual screening in combination with chemical synthesis and bioassay and discovered a class of small-molecule SMS inhibitors. The most potent compound exhibited an IC50 value lower than 20 mu M in an in vitro enzymatic assay. To the best of our knowledge, this is the first time that small-molecule SMS inhibitors with potency close to the micromolar range are publicly revealed. The structure-activity relationship demonstrated by this class of compounds provides insights into the structural features that are essential for effective SMS inhibition. (C) 2013 Elsevier Masson SAS. All rights reserved.
学科主题	计算机化学
收录类别	SCI
原文出处	http://dx.doi.org/10.1016/j.ejmech.2013.12.002
语种	英语
内容类型	期刊论文
源URL	[http://ir.sioc.ac.cn/handle/331003/38926]
专题	上海有机化学研究所_计算机化学与化学信息学研究室
作者单位	1.复旦大学 2.中科院上海有机化学研究所
推荐引用方式 GB/T 7714	DENG XIAODONG,LIN FU,ZHANG YA,et al. Identification of small molecule sphingomyelin synthase inhibitors[J]. Eur. J. Med. Chem.,2014,73:1-7.
APA	DENG XIAODONG.,LIN FU.,ZHANG YA.,LI YAN.,ZHOU LU.,...&YE DEYONG.(2014).Identification of small molecule sphingomyelin synthase inhibitors.Eur. J. Med. Chem.,73,1-7.
MLA	DENG XIAODONG,et al."Identification of small molecule sphingomyelin synthase inhibitors".Eur. J. Med. Chem. 73(2014):1-7.