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

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.

Automated summary

In this study, the adsorption of ZOL drug on B12N12 and Al12N12 nanocages was investigated using DFT and TDDFT calculations in water solvent. The UV absorption spectra were computed to study the changes during the adsorption process, revealing charge transfer and strong covalent characteristics. It was found that B12N12 fullerene can serve as a suitable drug carrier for ZOL delivery.