Scaffold morphing and <i>in silico</i> studies of potential BACE1 (β‐secretase) inhibitors: A hope for newer dawn in anti‐Alzheimer therapeutics

Background AD (Alzheimer’s disease) is the prime causes for 65-85% cases of senile dementia occurs due to plaques aggregation and tangles formation in various parts brains neurons (cortical hippocampal) leading brain cell death. The major cause extracellular accretion made β-amyloid protein. β-secretase enzyme also known as BACE-1 key player behind this phenomenon catalyzing rate determining step reactions generating β-amyloid. Therefore, efforts are being applied research development novel entities that can inhibit thus halting plaque build-up. Method In our study, we analyzed some analogues Elenbecestat, which a inhibitor currently clinical trials designed by using scaffold morphing structure-based designing approach with superior therapeutic profile, followed silico screening i.e. pharmacokinetics docking methodologies. Result molecules showed good interactions active pockets (Asp32 Asp228, catalytic dyad residues) protein having drug likeliness properties. Conclusion Henceforward, molecular dynamic studies required fully establish their possible utility promising BACE1 inhibitors.