Recent Advances in Computational Modeling of BACE1 Inhibitors as Anti-Alzheimer Agents

A growing number of people worldwide are being affected by aging-associated neurodegenerative illnesses, the most prevalent of which, Alzheimer’s, is defined by progressive neuronal death and synaptic loss in the human brain and can be brought on by both genetic and environmental risk factors. The beta-site amyloid precursor protein (APP) cleaving enzyme 1 (BACE1) is the major beta secretase for the generation of amyloid-β peptides in the neurons, which – according to the amyloid hypothesis – results in the formation of amyloid plaques. Therefore, in order to avert the accumulation of beta-amyloid and (per the amyloid hypothesis) delay or prevent the progression of Alzheimer’s disease, the creation of BACE1 small-molecule inhibitors consists of one of the principal pharmaceutical routes. Using computer-aided drug design, inhibitors for the BACE1 biomolecular target connected to Alzheimer’s disease have been effectively created. In this chapter, the recent developments in the computational modeling search of novel BACE1 inhibitors are discussed.