The aim of the project was to identify several bioactive compounds with the potential to act as inhibitors of the Beta-Secretase 1 protein, which is the main enzyme responsible of the formation of the beta-amyloid plaques in the pathogenesis of Alzheimer's Disease (AD). This was done starting from database parsing, selecting clinical-stage drugs and similar compounds, which then were docked on a mature chain of BACE1 protein using Boltz2 software. From the resulting compounds the top 27, ranked for confidence, affinity and accounting for the wider base possible, were then modelled using GROMACS suite to further validate the docking pose to the protein, by calculating free energy and MM-GBSA from the resulting structures.