A theoretical study on the physicochemical and geometrical properties of the five anti-cancer drug using density functional theory for understanding their biological and anti-cancer activities

S. M. Hassani, S. Bagheri and

Abstract

Methotrexate, Carmustine, Temozolomide, Tamoxifen and Hydroxifen are anti-cancer drugs. In this report, the physicochemical properties of these drugs have been evaluated using Density functional Theory (DFT) calculations. Our investigation include the: geometrical parameters of the mentioned drugs, Gibbs free energy of solvation (ΔG (solvation)), binding energy and Dipole Moment (DM) of complexes, beside other properties such as partition coefficient, polarizibility, hydration energy, etc.