Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B₁₂N₁₂ and Al₁₂N₁₂ nanocages

چکیده مقاله

In the current work, the adsorption of Zolinza (ZOL) drug on B₁₂N₁₂ and Al₁₂N₁₂ nanocages was investigated using density functional theory (DFT) and time-dependent DFT (TDDFT) calculations at the M06-2X/6-31+G* level of theory in the solvent water. We have studied the adsorption effect of the ZOL on the bond lengths and electronic properties such as frontier molecular orbital (FMO) analysis, dipole moment, and excited states of B₁₂N₁₂ and Al₁₂N₁₂ nanocages. The UV absorption spectra were computed to study the changes that occur during the adsorption process of ZOL on surface B₁₂N₁₂ and Al₁₂N₁₂ nanocages. Natural bond orbital (NBO) analysis revealed a charge transfer from the oxygen and nitrogen atoms of ZOL to the B and Al atoms of nanocages. The analysis of the LOL and ELF was shown the B-N and B-O bonds are greater than the other bonds, representing higher electron density localization and stronger covalent characteristic. It is found that the applied B₁₂N₁₂ fullerene can be suitable as a drug carrier for the delivery of ZOL drug. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC part of Springer Nature.