A Dft Study of the Chemical Reactivity Properties of Alzheimer's Disease Medications

The molecular characteristics, electronic and chemical reactivity descriptors, and electronic dipole moment of Alzheimer's disease drugs were calculated using Density Function Theory (DFT). The hybrid functional and basis set: B3LYP/6-31G was used to optimize geometry (d, p). Our calculations demonstrate that all of the chemicals under consideration are chemically reactive. Because their reactivity is highest in water, they are good medication candidates because water is the best channel for drug delivery. We also computed and displayed the atomic charge of the examined compounds, as well as discussed how those molecules are coupled with the active site of the protein and why those molecules have high activity against Alzheimer's disease. Donepezil is the most reactive species based on reactivity descriptor estimations. All of the compounds follow Lipinski's rule of five, indicating that they might be used as active medicines.