2-(2-Methylfuran-3-carboxamido)-3-phenylpropanoic acid, a potential CYP26A1 inhibitor to enhance all-trans retinoic acid-induced leukemia cell differentiation based on virtual screening and biological evaluation

被引：5
|
作者：
Li, Fengrong [1 ]
Zhao, Dongmei [1 ]
Ren, Jinhong [1 ,2 ,3 ]
Hao, Feiyue [1 ]
Liu, Guyue [1 ]
Jin, Shengfei [1 ]
Jing, Yongkui [4 ]
Cheng, Maosheng [1 ]
机构：
[1] Chinese Acad Sci, Sch Pharmaceut Engn, Minist Educ, Key Lab Struct Based Drugs Design & Discovery, Shenyang 110016, Peoples R China
[2] Chinese Acad Med Sci, Inst Mat Med, Beijing 100050, Peoples R China
[3] Peking Union Med Coll, Beijing 100050, Peoples R China
[4] Mt Sinai Sch Med, New York, NY 10029 USA
来源：
BIOORGANIC & MEDICINAL CHEMISTRY | 2013年 / 21卷 / 11期
基金：
中国国家自然科学基金;
关键词：
ATRA; CYP26A1; 2-(2-Methylfuran-3-carboxamido)-3-phenylpropanoic acid; Differentiation; NB4; cells; ACUTE PROMYELOCYTIC LEUKEMIA; 4-HYDROXYLASE CYP26; GENETIC ALGORITHM; DRUG DESIGN; BINDING; DOCKING; EXPRESSION; RECOGNITION; SENSITIVITY; METABOLISM;
D O I：
10.1016/j.bmc.2013.03.044
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
To develop new CYP26A1 inhibitors, a three-cycle virtual screening was carried out based on the constructed homology model of human CYP26A1 using Dock, Fred, Gold and AutoDock. Twenty-two compounds exhibited high scores and reasonable binding modes in molecular docking were purchased from Specs Company. Eighteen compounds were tested their abilities to enhance ATRA-induced differentiation in human acute promyelocytic leukemia NB4 cells. Eight of them enhanced the ability of ATRA to induce differentiation at concentrations of 0.5 and 1 mu M. Among these compounds, 2-(2-methylfuran-3-carboxamido)-3-phenylpropanoic acid (S8) is of most effective in blocking ATRA breaking down in NB4 cells based on the LC-MS/MS assay. (C) 2013 Elsevier Ltd. All rights reserved.
引用
收藏
页码：3256 / 3261
页数：6
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