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In silico to in vitro screening of hydroxypyridinones as acetylcholinesterase inhibitors

TitleIn silico to in vitro screening of hydroxypyridinones as acetylcholinesterase inhibitors
Publication TypeJournal Article
Year of Publication2016
AuthorsTelpoukhovskaia, MA, Patrick, BO, Rodríguez-Rodríguez, C, Orvig, C
JournalBioorg. Med. Chem. Lett.
Volume26
Pagination1624-1628
Date PublishedMAR 15
ISSN0960-894X
Abstract

We have previously shown the improved acetylcholinesterase inhibitory activity of a model hydroxypyridinone compound transforming the hydroxyl group on the main ring into an N, N-dimethylcarbamate group; in the course of that study we developed a computational model to screen compounds for enzymatic activity. Herein we report development of second generation libraries. Candidates that adhere to drug-like criteria from a virtual library of compounds were tested using computational docking studies. Synthesis and characterization of chosen test compounds and their acetylcholinesterase inhibitory activity are presented. (C) 2016 Elsevier Ltd. All rights reserved.
DOI10.1016/j.bmcl.2016.01.080
Refereed DesignationRefereed