Alzheimer's disease (AD) is the most common neurodegenerative disease followed by various other disorders such as Parkinson's disease, amyloid lateral sclerosis, Huntington's, and glioblastoma. The target that has been a key focus in this study is N-methyl-D-aspartate (NMDA) receptor that is responsible for the transmission, integration, and plasticity of excitatory signals needed for the proper functioning of the central nervous system. NMDA is also responsible for the Ca2+ influx. Any damage to the NMDA receptor will lead to neuronal cell death which, in turn, leads to AD. Damage to the receptor also affects Ca2+ influx by developing a lead molecule that can partially bind to the receptor and when it is damaged can prevent neural death. An alkaloid compound called moupinamide (N-transferuloyltyramine) which was determined as a lead molecule was further optimized utilizing various in silico methods. Using moupinamide as the basic framework, initial and secondary drug designing is done and then it is followed by docking studies, absorption, distribution, metabolism, and excretion analysis, and molecular simulations. In this study, it was observed that optimized lead molecule high modulus polyethylene could be a potential lead molecule as it showed a great potential.