DFT Study on Molecular Structure of Anti-CancerDrug of Bicalutamide and Solvent Effects

In the present study, the anticancer drug of Bicalutamide was investigated. Density functional theory (DFT) calculations were performed in the Gaussian software and the drug was optimized by using MPW1PW91/6-311+G(d, p) level of theory in its ground state in gas phase as well as in ethanol and water solvents. The solvent effects were simulated using the self-consistent reaction field (SCRF) method within the framework of the polarizable continuum model (PCM). The calculated thermodynamical properties, relative energy, dipole moment, structural parameters, band gap energy, and highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies showed that charge transfer occurs within the molecule.

Keywords:

Anticancer drug , Density functional theory , HOMO–LUMO