Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study

In the current work, the adsorption of Sulfanilamide (SLF) drug over B12N12 and Al12N12 fullerenes was studied using DFT and TDDFT calculations at the M06-2X/6-31+G** level in the solvent water for the first time. The adsorption effect of the SLF on the bond length, electronic properties such as charge analysis, frontier molecular orbital (FMO), dipole moment and optical properties of B12N12 and Al12N12 fullerenes, was investigated. The UV absorption spectra were calculated for the study of the significant changes taking place in interactions between SLF and B12N12 and Al12N12 fullerenes. According to charge analysis, it is found that charge transfer occurs from SLF drug to fullerenes and from fullerene to SLF drug. The analysis of the LOL and ELF showed that the N-B and O-B bonds are greater than the other bonds, representing higher electron density localization and stronger covalent characteristic. The adsorption of the SLF from the head of the N atom of sulfonamide group on the surface of B12N12 with the lower energy gap (EG) was more considerable than the head O atom and the N atom of NH2-Ar group. It is found that the applied B12N12 fullerene can be suitable as a drug carrier for the delivery of SLF drugs.