Abstract
Alzheimer’s disease is a neurodegenerative disorder and does not have a complete cure till date. Various molecules are in clinical research and are in the pipeline to target major disease-causing agents. Beta Secretase Amyloid Cleaving Enzyme, or BACE-1, also known as β-secretase, is one of the major drug targets for the treatment of Alzheimer’s disease. Molecular docking was performed with modified compounds derived from flavonoids (Quercetin, Myricetin & Baicalein), ferulic acid, and donepezil with the BACE-1 protein. The key residues of the active site of BACE-1 are Asp228, Thr232 at the S3 pocket, Tyr71 and Thr72 of the β-hairpin flap, and Gly11 at loop 10s. On the basis of docking score, alignment with Lipinski's rule, and toxicity, it was estimated that derivatives of Baicalein (b17, b39), Myricetin (T25, T21), and Quercetin (SP27, SP32) exhibit better results than their parent compounds. The molecules reach the active site of the BACE-1 gorge and clearly indicate that natural products could be a major breakthrough in Alzheimer’s disease study.