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000890393 1001_ $$0P:(DE-HGF)0$$aDavid, Benoit$$b0
000890393 245__ $$aDiscovery of new acetylcholinesterase inhibitors for Alzheimer’s disease: virtual screening and in vitro characterisation
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000890393 520__ $$aFor more than two decades, the development of potent acetylcholinesterase (AChE) inhibitors has been an ongoing task to treat dementia associated with Alzheimer’s disease and improve the pharmacokinetic properties of existing drugs. In the present study, we used three docking-based virtual screening approaches to screen both ZINC15 and MolPort databases for synthetic analogs of physostigmine and donepezil, two highly potent AChE inhibitors. We characterised the in vitro inhibitory concentration of 11 compounds, ranging from 14 to 985 μM. The most potent of these compounds, S-I 26, showed a fivefold improved inhibitory concentration in comparison to rivastigmine. Moderate inhibitors carrying novel scaffolds were identified and could be improved for the development of new classes of AChE inhibitors.
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000890393 7001_ $$0P:(DE-Juel1)176354$$aSchneider, Pascal$$b1
000890393 7001_ $$0P:(DE-HGF)0$$aSchäfer, Philipp$$b2
000890393 7001_ $$0P:(DE-Juel1)128906$$aPietruszka, Jörg$$b3$$ufzj
000890393 7001_ $$0P:(DE-Juel1)172663$$aGohlke, Holger$$b4$$eCorresponding author
000890393 773__ $$0PERI:(DE-600)2049579-1$$a10.1080/14756366.2021.1876685$$gVol. 36, no. 1, p. 491 - 496$$n1$$p491 - 496$$tJournal of enzyme inhibition and medicinal chemistry$$v36$$x1475-6374$$y2021
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