Computational study on the Estramustine (EMCYT) and its active metabolites anticancer drugs 17-α-estradiol and nornitrogen

Estramustine is a prodrug that undergoes metabolism in the human body into two active anticancer drugs, Nornitrogen mustard and Estradiol. Theoretical calculations were performed using the Gaussian 03 software package [Frisch et al., [ 1 ]] with Hartree–Fock (HF) theory and the 6-311G basis set. First, Hartree–Fock (HF) theory was employed to determine the probable geometries and minimum energies for the selected structure in order to explore all possible isomers. Then, the minimum and optimized structures were used to extract several physical variables such as Mulliken charges at the active atoms, dipole moment, and HOMO and LUMO energy levels. Several primary structures with different positions and orientations of functional groups were examined to identify as many isomers as possible. The physical variables were obtained from the data of the optimized structures.