Airaterone adsorption on boron-nitrite ‎nano cage, a DFT study

Abiratreone is known as the most important drug in reducing prostate cancer symptoms. Finding a way to transport the drug to targeted tissue by nanoparticles can be a crucial method in targeted therapy. At this survey adsorption of Abiraterone on structural and electronic properties of Boron-Nitrite at gas phase and in water solvent was studied using Density Functional Theory. It was aimed to investigate the applicability of BNNT as carrier for this drug. Different structural parameters, adsorption energy, dipole moment, density of state, molecular orbitals, thermodynamic and spectroscopy were considered to explore. The results indicate that adsorption energy of Abiraterone to the Nanocage in gas phase is -25/7 ev while for this complex in water it is 2/3 ev. Furthermore, a dipole moment value for complex in gas phase was the highest value and was 8/3428 deby. Chemical hardness and chemical potential showed the highest amount for nanocage while the electrophilicity highest values were for Abiraterone. Besides, spectroscopic results also confirmed the adsorption of Abiraterone on BNNT nanocgae