In Silico Investigation of Amidine-Based BACE-1 Inhibitors Against Alzheimer's Disease: SAR, Pharmacokinetics, Molecular Docking and Dynamic Simulations.

ABSTRACT: Background/Objective: Alzheimer's disease (AD) is characterized by the accumulation of amyloid-β plaques, derived from the amyloid precursor protein through sequential cleavage by β-secretase 1 (BACE-1) and γ-secretase. BACE-1 is therefore a key drug target for designing of selective inhibitors to avoid off-target effects associated with BACE-2 inhibition. The objective of this study was to design novel BACE-1 inhibitors using a structure-based drug design approach. Methods: A focused compound library was designed based on the SAR of N-(4-fluorophenyl)formamide derivatives. In silico ADME predictions were performed to assess pharmacokinetic suitability. Compounds showing favorable ADME profiles were subjected to molecular docking against the BACE-1 enzyme. The top-scor

SUBMITTER: Gandhi V 

PROVIDER: S-EPMC12845190 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature