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学科主题: 计算机化学
题名: Discovery, synthesis and biological evaluation of 2-(4-(N-phenethylsulfamoyl)phenoxy)acetamides (SAPAs) as novel sphingomyelin synthase 1 inhibitors
其他题名: 新型的鞘磷脂合酶抑制剂2-(4-(N-苯乙基氨磺酰基)苯氧基)乙酰胺 (SAPAs)的发现, 合成和生物学评价
作者: Li YL(李亚莉)1; Qi XY(齐翔宇)1; Jiang H(蒋慧)1; Deng XD(邓小东)1; Dong YP(董艳萍)1; Ding YB(丁延波)1; Zhou L(周璐)1; Men P(门鹏)1; Chu Y(楚勇)1; Wang RX(王任小)1; Jiang XC(蒋宪成)1; Ye DY(叶德泳)1
通讯作者: 王任小 ; 叶德泳
刊名: Bioorg. Med. Chem.
发表日期: 2015
DOI: 10.1016/j.bmc.2015.07.060
卷: 23, 期:18, 页:6173-6184
收录类别: SCI
文章类型: 论文
英文摘要: Sphingomyelin synthase (SMS) has been proved to be a potential drug target for the treatment of atherosclerosis. However, few SMS inhibitors have been reported. In this paper, structure-based virtual screening was performed on hSMS1. SAPA 1a was discovered as a novel SMS1 inhibitor with an IC50 value of 5.2 mu M in enzymatic assay. A series of 2-(4-(N-phenethylsulfamoyl)phenoxy)acetamides (SAPAs) were synthesized and their biological activities toward SMS1 were evaluated. Among them, SAPA 1j was found to be the most potent SMS1 inhibitor with an IC50 value of 2.1 mu M in in vitro assay. The molecular docking studies suggested the interaction modes of SMS1 inhibitors and PC with the active site of SMS1. Site-directed mutagenesis validated the involvement of residues Arg342 and Tyr338 in enzymatic sphingomyelin production. The discovery of SAPA derivatives as a novel class of SMS1 inhibitors would advance the development of more effective SMS1 inhibitors. (c) 2015 Elsevier Ltd. All rights reserved.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000360910000010
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/39824
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, 生命有机化学国家重点实验室

Recommended Citation:
Li YL,Qi XY,Jiang H,et al. Discovery, synthesis and biological evaluation of 2-(4-(N-phenethylsulfamoyl)phenoxy)acetamides (SAPAs) as novel sphingomyelin synthase 1 inhibitors[J]. Bioorg. Med. Chem.,2015,23(18):6173-6184.
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