Identification of small molecule sphingomyelin synthase inhibitors | |
DENG XIAODONG1; LIN FU1; ZHANG YA1; LI YAN1; ZHOU LU1; LOU BIN1; LI YUE1; DONG JIBIN1; DING TINGBO1; JIANG XIANCHENG1 | |
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. |
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