Benzofurans from Styrax agrestis as acetylcholinesterase inhibitors: structure-activity relationships and molecular modeling studies

J Nat Prod. 2011 Oct 28;74(10):2081-8. doi: 10.1021/np200308j. Epub 2011 Sep 22.

Abstract

An extract of Styrax agrestis fruits, collected in Vietnam, significantly inhibited acetylcholinesterase (AChE) in vitro. Bioassay-guided fractionation revealed three new egonol-type benzofurans: egonol-9(Z),12(Z) linoleate (1), 7-demethoxyegonol-9(Z),12(Z) linoleate (2), and 7-demethoxyegonol oleate (4). Ten known egonol-type benzofurans were also isolated (3, 5, 6-13). In order to better understand structure-activity relationships in this series, egonol derivatives 14-19 were prepared by chemical modifications and evaluated for their inhibition of AChE, butyrylcholinesterase (BChE), and AChE-induced Aβ aggregation. Compounds 1-4 were the most potent inhibitors of the series, which exhibited inhibitory activity against AChE (IC50 1.4-3.1 μM) and, for 1, Aβ aggregation (77.6%). Molecular docking studies were also performed to investigate interaction of these compounds with the active site of AChE.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Benzofurans / chemistry
  • Benzofurans / isolation & purification*
  • Benzofurans / pharmacology*
  • Cholinesterase Inhibitors / chemistry
  • Cholinesterase Inhibitors / isolation & purification*
  • Cholinesterase Inhibitors / pharmacology*
  • Fruit / chemistry
  • Inhibitory Concentration 50
  • Models, Molecular*
  • Molecular Structure
  • Structure-Activity Relationship
  • Styrax / chemistry*
  • Vietnam

Substances

  • 7-demethoxyegonol oleate
  • 7-demethoxyegonol-9(Z),12(Z) linoleate
  • Benzofurans
  • Cholinesterase Inhibitors
  • egonol-9(Z),12(Z) linoleate