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Int. J. Mol. Sci. 2013, 14(3), 5608-5632; doi:10.3390/ijms14035608

Structure-Based Search for New Inhibitors of Cholinesterases

Department of Physicochemical Drug Analysis, Faculty of Pharmacy, Medical College, Jagiellonian University, Kraków 30-688, Medyczna 9, Poland
Institute of Pharmacy and Food Chemistry, University of Wuerzburg, Wuerzburg D-97074, Am Hubland, Germany
Author to whom correspondence should be addressed.
Received: 28 December 2012 / Revised: 31 January 2013 / Accepted: 28 February 2013 / Published: 11 March 2013
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Cholinesterases are important biological targets responsible for regulation of cholinergic transmission, and their inhibitors are used for the treatment of Alzheimer’s disease. To design new cholinesterase inhibitors, of different structure-based design strategies was followed, including the modification of compounds from a previously developed library and a fragment-based design approach. This led to the selection of heterodimeric structures as potential inhibitors. Synthesis and biological evaluation of selected candidates confirmed that the designed compounds were acetylcholinesterase inhibitors with IC50 values in the mid-nanomolar to low micromolar range, and some of them were also butyrylcholinesterase inhibitors.
Keywords: acetylcholinesterase; butyrylcholinesterase; cholinesterases inhibitors; drug design; fragment-based design acetylcholinesterase; butyrylcholinesterase; cholinesterases inhibitors; drug design; fragment-based design

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Bajda, M.; Więckowska, A.; Hebda, M.; Guzior, N.; Sotriffer, C.A.; Malawska, B. Structure-Based Search for New Inhibitors of Cholinesterases. Int. J. Mol. Sci. 2013, 14, 5608-5632.

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