Synthesis, biological evaluation and molecular modeling of aloe-emodin derivatives as new acetylcholinesterase inhibitors
Synthesis, biological evaluation and molecular modeling of aloe-emodin derivatives as new acetylcholinesterase inhibitors
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DOI：
10.1016/j.bmc.2013.01.015
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发表时间：
2013-03-01
影响因子：
3.5
通讯作者：
Wang, Shi-Fan
中科院分区：
文献类型：
--
作者：
Shi, Da-Hua;Huang, Wei;Wang, Shi-Fan
本文设计、合成了一系列芦荟大黄素衍生物，并对其乙酰胆碱酯酶抑制剂进行了评价。大多数新化合物显示出明显的乙酰胆碱酯酶抑制活性。其中，具有吡啶鎓取代基的化合物1-（（4，5-二羟基-9，10-二氧代-9，10-二氢蒽-2-基）甲基）吡啶-1-鎓氯化物（C3）具有最好的乙酰胆碱酯酶抑制活性（IC 50 = 0.09 μ M）。AUTODOCK对接研究表明，C3可以与乙酰胆碱酯酶的催化活性位点（CAS）和外周阴离子位点（PAS）相互作用。(C)2013爱思唯尔有限公司保留所有权利。
A series of aloe-emodin derivatives were designed, synthesized and evaluated as acetylcholinesterase inhibitors. Most of the new prepared compounds showed remarkable acetylcholinesterase inhibitory activities. Among them, the compound 1-((4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl) methyl) pyridin-1-ium chloride (C3) which has a pyridinium substituent possessed the best inhibitory activity of acetylcholinesterase (IC50 = 0.09 mu M). The docking study performed with AUTODOCK demonstrated that C3 could interact with the catalytic active site (CAS) and the peripheral anionic site (PAS) of acetylcholinesterase. (C) 2013 Elsevier Ltd. All rights reserved.