咖啡酸苯乙酯
生物信息学
同源建模
虚拟筛选
选择性
海角
生物化学
咖啡酸
化学
对接(动物)
立体化学
酶
药理学
生物
医学
基因
药物发现
历史
护理部
催化作用
考古
抗氧化剂
作者
Liping Zhang,Hong Zhang,Xuehua Zheng,Yining Zhao,Shangke Chen,Yunyun Chen,Renwei Zhang,Qing Li,Xiao Hu
出处
期刊:ChemMedChem
[Wiley]
日期:2014-01-16
卷期号:9 (4): 706-709
被引量:15
标识
DOI:10.1002/cmdc.201300455
摘要
Abstract Caffeic acid phenethyl ester (CAPE), the major bioactive component of honeybee propolis, is a potent selective inhibitor of aldo‐keto reductase family member 1B10 (AKR1B10), and a number of derivatives hold promise as potential anticancer agents. However, sequence homology between AKR1B10 and other members of the superfamily, including critical phase I metabolizing enzymes, has resulted in a concern over the selectivity of any potential therapeutic agent. To elucidate the binding mode of CAPE with AKR1B10 and to provide a tool for future in silico efforts towards identifying selective inhibitors, the crystal structure of AKR1B10 in complex with CAPE was determined. The observed interactions provide an explanation for the selectivity exhibited by CAPE for AKR1B10, and could be used to guide further derivative design.
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