Theoretical Study of Spectral Properties and Thermo-Chemistry of Tacrine as Alzheimer Drug

Tacrine (1,2,3,4-tetrahydro-5-aminoacridine, THA, Cognex) has had an interesting history since its synthesis in Australia as part of the WWII effort. In 1986, it was described in its oral form as a potential treatment for Alzheimer's disease. For better understanding the relationship between the chemical structure, physical and chemical properties of Tacrine and its biological activity we performed theoretical investigation on Tacrine. In this theoretical study, we used HF and DFT (BLYP, B3LYP) method for calculation energy, and quantity thermodynamic by DFT-IR. The basis set used were STO-3G, 3-21G,6–31G,6–31G* and 6-31G**. The solvation of biomolecules is essential in molecular biology, since diverse processes involve drug interacting in changing solvent–solute systems. In conclusion, to obtain more information, we calculated thermo chemical parameters to show that the dielectric constant of solvents has a significant role in the Tacrine interaction.

کلیدواژه ها:

Tacrine ، thermo chemical ، Theoretical ، Spectral