In silico screening of multi-target inhibitors for Alzheimer's disease
2018
University of Leuven, Leuven, Belgium
Alzheimer's disease is one of the most prevalent neurodegenerative diseases. One of its consequences is the dysregulation of cholinergic activity, which leads to cognitive decline. Inhibition of acetylcholinesterase is a largely used therapeutic strategy to prevent the loss of cholinergic function in Alzheimer's disease, but nowadays the field is turning to multitarget-directed ligands to affect several facets of the disease. Here, a bioinformatic approach is used to perform an "in silico" screening of potential therapeutic molecules that match these multi-target characteristics. Through a complex workflow of different discrimination steps, the researchers found four multi-target inhibitors with interesting protein-ligand stability, calculated with a new approach presented in the study. This method allows for an efficient drug screening strategy that identifies multi-target inhibitors with good ADMET profiles that have promising affinities against acetylcholinesterase and other potential hits that can be further tested in vitro for their potential clinical use.
In silico structure-based identification of novel acetylcholinesterase inhibitors against Alzheimer's disease
Muhammad Usman Mirza
Added on: 08-15-2021
[1] https://www.eurekaselect.com/159067[2] https://data.jrc.ec.europa.eu/dataset/a8fd26ef-b113-47ab-92ba-fd2be449c7eb
