In-silico comparison of natural compound and synthetic compound towards alzheimer's disease / Nurfarah Nadhira Mohamad Bisri

The study on inhibition of Harmine, Tau protein, BACE-1 and Cholinesterase are the important approach for Alzheimer's diseases (AD) treatment. In this study, the inhibition target for the Alzheimer's diseases such as Harmine, Tau protein, BACE-1 Cholinesterase using synthetic and natural inhibitors were studied. Synthetic compounds such as Donepezil, Galantamine, Rivastigmine, Memantine and natural compounds such as Andrographolide, Artemisinin, Curcumin and Rosmarinic acid were used in this study. The purpose of this study is to identify the molecular interactions and differentiate the interactions between natural and synthetic compounds towards Harmine, Tau protein, BACE-1, and Cholinesterase. In this study, molecular docking method was used to identify the compound that has best interaction energy towards Harmine, Tau protein, BACE- 1, and Cholinesterase protein target. In structure-based drug design, molecular docking method is used because of their ability to predict the binding-conformation of small-molecule ligands to the target binding site as the main objective of molecular docking is to attain a ligand- receptor complex with optimized conformation and with the intention of processing less binding free energy. The results obtained from the docking using Autodock Vina software showed the best affinity binding for the complexes Curcumin-Harmine, Artemisinin-Tau protein, Andrographolide-BACE-1, Rosmarinic acid-Cholinesterase. The molecular interaction analysis was then further observed using Discovery Studio Visualizer. It is hoped that this preliminary study can create new discoveries to find potential inhibitors for Alzheimer's diseases (AD).