Journal Article

FZJ-2021-00926

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Discovery of new acetylcholinesterase inhibitors for Alzheimer’s disease: virtual screening and in vitro characterisation

David, B. ; Schneider, P.FZJ* ; Schäfer, P. ; Pietruszka, J.FZJ* ; Gohlke, H. (Corresponding author)FZJ*

2021
Taylor & Francis Group Abingdon

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Please use a persistent id in citations: http://hdl.handle.net/2128/27115  doi:10.1080/14756366.2021.1876685

Abstract: For 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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Contributing Institute(s):

1. John von Neumann - Institut für Computing (NIC)
2. Jülich Supercomputing Center (JSC)
3. Strukturbiochemie (IBI-7)
4. Biotechnologie (IBG-1)
5. Institut für Bioorganische Chemie (HHUD) (IBOC)

Research Program(s):

1. 511 - Enabling Computational- & Data-Intensive Science and Engineering (POF4-511) (POF4-511)
2. Forschergruppe Gohlke (hkf7_20200501) (hkf7_20200501)
3. 2171 - Biological and environmental resources for sustainable use (POF4-217) (POF4-217)

Appears in the scientific report 2021

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