Pharmacophore-based virtual screening of commercial databases against β-secretase 1 for drug development against Alzheimer's disease.

ABSTRACT: β-secretase 1, one of the most important proteins, is an aspartate protease. This membrane-associated protein is used for treating Alzheimer's disease (AD). Several inhibitors have been pursued against β-secretase 1, but they still have not resulted effectively. Virtual screening based on pharmacophores has been shown to be useful for lead optimization and hit identification in the preliminary phase of developing a new drug. Here, we screen the commercially available databases to find the hits against β-secretase 1 for drug discovery against AD. Virtual screening for 200,000 compounds was done using the database from the Vitas-M Laboratory. The phase screen score was utilized to assess the screened hits. Molecular docking was performed on compounds with phase scores >1.9. According to the

SUBMITTER: Han X 

PROVIDER: S-EPMC11263123 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature