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学科主题: 计算机化学
题名: Identification of small molecule sphingomyelin synthase inhibitors
其他题名: Identification of small molecule sphingomyelin synthase inhibitors
作者: DENG XIAODONG1; LIN FU1; ZHANG YA1; LI YAN1; ZHOU LU1; LOU BIN1; LI YUE1; DONG JIBIN1; DING TINGBO1; JIANG XIANCHENG1; Wang RX(王任小)1; YE DEYONG1
通讯作者: 王任小 ; YE DEYONG
刊名: Eur. J. Med. Chem.
发表日期: 2014
DOI: 10.1016/j.ejmech.2013.12.002
卷: 73, 页:1-7
收录类别: SCI
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.
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/38926
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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作者单位: 1.复旦大学
2.中科院上海有机化学研究所

Recommended Citation:
DENG XIAODONG,LIN FU,ZHANG YA,et al. Identification of small molecule sphingomyelin synthase inhibitors[J]. Eur. J. Med. Chem.,2014,73:1-7.
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