Molecular Dynamic Simulations on Interaction Between Amyloid Beta and Drug Candidate, Erythrosine B
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Based on the previous studies of drug development to resolve the amyloid plaque formation in Alzheimer's Disease, supporting molecular dynamic (MD) simulation was designed to investigate the mechanism of drug candidate molecule, Erythrosine B. AutoDock Vina was performed to reduce the duration of MD simulation as it determines favored binding sites. With the found binding sites, MD simulation was performed on Gromacs to evaluate the effect of ER on the conformation of amyloid beta proteins. The result showed that interaction between the protein and ER increased, proven by high binding affinity between two molecules.