Author(s):
Background: Alzheimer's Disease (AD) is a chronic neurodegenerative disease affecting primarily people with 65 years or older. The current therapy of AD involves the combination of at least 2 drug options to target different aspects of the disease. The study purpose is to investigate the capability of vitamins to act as dual inhibitors of acetylcholinesterase (AChE) as well as β-secretase (BACE) in silico.
Methods: The whole set of vitamins structures were docked against AChE and BACE using the AutoDock vina interface within UCSF Chimera. In addition, ADME parameters were predicted via SwissADME server.
Results: Two vitamins (vitamin K2 and B9) proved efficacious dual binding to both targets in comparison with the standard inhibitors of the examined targets. Nevertheless, their ADME properties were found to suffer from at least one violation to Lipinski's rule of five.
Conclusion: Vitamins K2 and B9 are superior candidates as dual inhibitors for AD.
