Molecular Docking and Virtual Screening Based Studies of Isolated Phytoconstituents of Canthium parviflorum against Alzheimer’s Disease

Abstract

Alzheimer's disease is a progressive neurodegenerative disease; It gradually destroys memories and thoughts. Alzheimer's disease is caused by the accumulation of beta-amyloid plaques around neuronal cells and phosphorylation of the tau protein. The main aim of this study is to use Phytochemicals in the ethanol extract of the Canthium parviflorum plant to conduct research such as molecular docking and virtual assessment to predict the occurrence of activity against Alzheimer's disease. This study selected glycogen synthase kinase 3 and TNF-α converting enzyme as protein targets. The tools used in these studies are ligand and protein editing, and ligand and protein preparation for ligand-protein docking using Pyrx software and Biovia discovery studio software. Ligands were obtained from the PubChem repository, and proteins were obtained from the Protein Repository, a freely available open-source tool. We searched our protein model-based virtual screening library to find new effective drugs to treat Alzheimer's disease. The plant material used as a ligand has a stronger binding ability to the target protein compared to the standard drug Rivastigmine. Binding affinity is expressed in kcal/mol. It was concluded that further clinical studies were conducted on the activity of this plant called Canthium parviflorum in Alzheimer's disease, to create new molecules in future treatments.