THEORETICAL STUDY OF THE B20P20 FULLERENE-LIKE NANOCAGE DRUG CARRIER VIA DFT

This study examined the theophylline drug's adsorption onto the outer surface of fullerenelike nanocages, such as B20P20.Our calculations indicate that theophylline attaches to the B20P20 nanocages utilising calculations grounded in the quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT),.Subsequently, B20P20 nanocages containing C7H8N4O2 theophylline bind the medication.Their bandgap (Eg) values dropped as a result of the theophylline drug adsorption onto the aforementioned nanocages, which increased their electrical conductivity by changing the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO)..All of the mentioned nanocages have shown promise as electronic sensors and as possible vehicles for theophylline medication delivery in living organisms, according to this trend.Total energies, electronic states, energy gaps, ionisation potentials, chemical potential, electron affinities, global hardness, softness, and global electrophlicity were computed, along with the optimised structure.Frequencies of harmonic vibrations computed and compared with existing experimental evidence.The findings demonstrated an enhancement in electrical characteristics and a reduction in gap energies.