Serious neurodegenerative illnesses (NDs) such as Huntington's, amyotrophic lateral sclerosis, Parkinson's disease, and Alzheimer's affect a substantial number of people worldwide. Finding a solution to this unmet clinical need is one of the critically important worldwide exploration missions. The use of computer-aided drug design (CADD) techniques reduces the time, effort, and price needed to produce new prescriptions by limiting the enormous number of ligands that could be evaluated analytically. Developments in subatomic design representation, computer science, and atomic physics have all contributed to the creation of new medications that can ward off neurodegenerative diseases. The drug discovery process has thus become more reliant on computer aided drug design, or CADD. It is in this investigation that the rational CADD evaluations of the optional metabolites are concealed. Subatomic docking studies with three compounds— monoamine oxidase, butyryl cholinesterase, and acetylcholinesterase—have focused on synthetic xanthones, alkaloids, and flavonoids as inhibitory ligands. Also, we have used a small dataset of 300 Apocynaceae alkaloids from an internal database to identify structures that could have inhibitory action against human Throb using structure-based virtual screening (docking) that is related to ligand-based virtual screening (using Irregular Timberland). Based on the results of this computer-aided drug design study, researchers have identified a small number of alkaloids that show promise as potential treatments for neurological diseases such as Alzheimer's and Parkinson's.