Docking Studies, ADMET prediction of phytochemical inhibitors for Alzheimer’s disease

ABSTRACT: Alzheimer's disease (AD) is one form of senile dementia that gradually increases over time. It affects memory, thinking, and behaviour. The occurrence of Alzheimer’s disease is directly linked with a deficiency in the brain neurotransmitter acetylcholine. Acetylcholinesterase, also known as AChE, is an enzyme that degrades (through its hydrolytic activity) the neurotransmitter acetylcholine, producing choline and an acetate group. It is mainly found at neuromuscular junctions and cholinergic synapses in the central nervous system. Acetylcholinesterase (AChE) inhibitors are one of the most actively investigated classes of compounds in the search for effective treatment of Alzheimer's disease. The most common used cholinesterase inhibitors (drug) in Alzheimer's disease are rivastigmine, galantamine, and donepezil. The protein sequence of Acetylcholinesterase with accession number P22303 was obtained from UniProt and the 3D structure was modelled by Modeller. Docking was performed with the available drugs for Acetylcholinesterase as well as with the phytochemicals obtained from PubChem, Dr Duke’s phytochemical library and literature mining.

Keywords: Modeller; Acetylcholinesterase; Alzheimer disease; Molegro Virtual Docker; Phytochemicals