Acetylcholinesterase (AchE) receptor-based In-Silico drug discovery for Alzheimer’s Disease

In Alzheimer’s disease acetylcholine esterase is a lead enzyme for increasing the patient health. The current most effective drug donepezil in this paper the donepezil core which is not participating in receptor-ligand binding was substituted with another core and the the library was prepared. Computer-aided drug design (CADD), especially in the field of structure-based plays a significant role in the design and optimization of drug-like molecules, in CADD virtual screening remains at the top, the virtual screening is used to screen the library generated against the receptor. Molecular docking analysis was used for the analysis of the analyzing the ligand and receptor docking. The docked compounds were then further analyzed to check their drug-likeness properties and the parameters like receptor-ligand binding energy and their modes of interaction distance from the active site of the receptor were done further synthetic and biological assays can be performed for a details analysis of drug activity and study of the pharmacokinetics and pharmacodynamic properties of the drug.