Phytochemicals as Potential Anti-Alzheimer’s Agents- An In-Silico Evidence

Abstract

Alzheimer’s Disease is a prominent neurodegenerative disorder affecting the age group 60 and above. Cholinergic hypothesis, amyloid β cascade, oxidative stress is some of the known etiologies of marked importance to name a few. We have undertaken a computational analysis where fifteen phytochemicals were selected. These natural molecules were studied and analysed against acetylcholinesterase, butyrlcholinesterase, BACE and amyloid β monomer and protofibril. The binding affinities of Genistein, Huperzine A, kaempferol, Methyl quercetin, Paclitaxel and Withinolide A against AChE and BuChE enzymes were found to be -7.7 to -8.6 Kcal/mol, respectively. Various phytochemicals like Genistein, kaempferol, Piceatannol, Ginkgolide B, Methyl quercetin and Withinolide A were found to bind the BACE-1 enzyme with the binding affinities of -6.7 to -7.9 Kcal/mol. All the phytochemicals experienced efficient binding towards Aβ monomer and Aβ protofibril. Withinolide A was found to bind all the PDB’s efficiently with binding affinity of -8.4, -8.9, -7.7, -6.6 and -6.8 Kcal/mol against AChE enzyme, BuChE enzyme, BACE-1 enzyme, Aβ monomer and Aβ protofibril, respectively as a result it can be carried forward for the further preclinical and clinical studies.