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  • Title: Preparation, anticholinesterase activity and molecular docking of new lupane derivatives.
    Author: Castro MJ, Richmond V, Romero C, Maier MS, Estévez-Braun A, Ravelo AG, Faraoni MB, Murray AP.
    Journal: Bioorg Med Chem; 2014 Jul 01; 22(13):3341-50. PubMed ID: 24835788.
    Abstract:
    A set of twenty one lupane derivatives (2-22) was prepared from the natural triterpenoid calenduladiol (1) by transformations on the hydroxyl groups at C-3 and C-16, and also on the isopropenyl moiety. The derivatives were tested for their inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) and some structure-activity relationships were outlined with the aid of enzyme kinetic studies and docking modelization. The most active compound resulted to be 3,16,30-trioxolup-20(29)-ene (22), with an IC50 value of 21.5μM for butyrylcholinesterase, which revealed a selective inhibitor profile towards this enzyme.
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