In silico screening of multi-target drugs against Alzheimer's Disease: a repurposing approach

Alzheimer's Disease (AD) is a neurodegenerative disease that causes the death of brain cells and is the leading cause of dementia. The disease is characterized by the progressive accumulation of plaques and neurofibrillary tangles formed by beta-amyloid peptides (Aβ), which lead to neuronal death and decline in cognition and memory. To mitigate this process, different mechanisms and molecular targets have been explored for the prospecting of new drugs, and computational techniques play an important role in this screening process. In this work, a combination of QSAR models was trained to facilitate the screening of molecules against different targets of AD. In addition, a multi-target screening of FDA-approved drugs was performed using the QSAR models and molecular docking, and an analysis of the hit molecules revealed the potential of this approach in the screening and repurposing of molecules for AD drug discovery.