Molecular docking is one of the most essential tools in biology and drug discovery to predict how a small molecule can interact with a larger biomolecule like a protein . The primary goal is to anticipate the orientation and location of where the smaller molecule will bind to the larger one. Because of the various possible binding sites, a mathematical scoring function ranks the binding possibilities in terms of binding strength. In 2023, the 3D structure of Aβ40 fibrils from the brain of cerebral amyloid angiopathy and Alzheimer's disease patients was elucidated . The protein's structure differs from the earlier cryo-EM sample reported in 2019 . The new structure has different shapes and different protofilament arrangements . Based on the structural differences, novel inhibitors bind specifically to the cell's blood vessels or parenchymal amyloid deposits . We hypothesize that these fibrils should have a specific amino acid on the surface that helps in the fibril attachment, and blocking these amino acids could also prevent fibril formation. We have used an in silico approach using molecular docking simulations to identify these ligands and have identified five ligands that can inhibit fibril formation. The current results will help design inhibitors against fibrils formed in AD and cerebral amyloid angiopathy.