Interactions of memantine and rivastigmine with graphene oxide nanocarrier and beta-amyloid protein using molecular docking and in-silico methods

Alzheimer's disease is characterized by the accumulation of beta-amyloid plaques and neurofibrillary tangles. Effective therapeutic strategies involve inhibiting the formation of beta-amyloid aggregates and destabilizing existing ones. A significant challenge in current treatments is the inability of therapeutic agents to cross the blood-brain barrier, a limitation addressed by employing drug nanocarriers. This study investigates the interactions between memantine, rivastigmine, beta-amyloid structures, and graphene oxide nanocarriers using molecular docking and in silico methods. The goal is to enhance drug development through cost-effective and efficient computational techniques. Results indicate that the binding energies for memantine-beta-amyloid and rivastigmine-beta-amyloid complexes are -9.03 kcal/mol and -7.81 kcal/mol, respectively, suggesting superior stability for the memantine-beta-amyloid complex. The electrostatic energies are -1.91 kcal/mol for memantine and -0.81 kcal/mol for rivastigmine, further supporting the greater stability of the memantine complex. Additionally, memantine's interaction with graphene oxide results in more negative adsorption energy (-92.47 kJ/mol) compared to rivastigmine (-86.36 kJ/mol), indicating a stronger binding affinity. The charge transfer (Q) values are -0.41 kJ/mol for memantine and -0.33 kJ/mol for rivastigmine. The negative enthalpy (ΔH) of -85.71 kJ/mol and Gibbs free energy (ΔG) of -41.52 kJ/mol for the memantine-graphene oxide interaction suggest a spontaneous process. Both memantine and rivastigmine display similar electronic properties, but memantine shows a more effective interaction with graphene oxide, likely due to its amine functional group and spatial configuration. The adsorption energy analysis confirms that memantine forms a more stable complex with graphene oxide than rivastigmine.