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Bioorg Med Chem. 2013 Mar 1;21(5):1064-73. doi: 10.1016/j.bmc.2013.01.015. Epub 2013 Jan 16.

Synthesis, biological evaluation and molecular modeling of aloe-emodin derivatives as new acetylcholinesterase inhibitors.

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1
School of Ocean, Hainan University, Haikou 570228, People's Republic of China.

Abstract

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 (IC(50)=0.09 μM). 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.

PMID:
23380475
DOI:
10.1016/j.bmc.2013.01.015
[Indexed for MEDLINE]
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