Comparative Study of the Therapeutic Potential of C24, C32, B12N12, and B16N16 Nanocages as Drug Delivery Carriers for Delivering an Erlotinib Derivative: DFT and QTAIM investigations

Abstract

The use of nanostructures as drug delivery vehicles for a wide range of anticancer medications to lessen their severe side effects by delivering them to the tumor cell location targeted is presently a broadly studied innovative biomedical application of different nanostructures. To investigate the capability of C24 and C32, B12N12, and B16N16 nanocages, as nanocarriers for delivering the methylerlotinib molecule, we conducted density functional theory (DFT) computations using the M06-2X/6-311G (d, p) and M06-2X/6-31G (d) levels of theory. The calculation of the adsorption energy of methylerlotinib on nanocages was performed in aqueous and gaseous phases. The adsorption energy values associated with the interaction between the nanocages and methylerlotinib were negative, indicating that this interaction was exothermic in nature. The adsorption energy values in the aqueous state were higher than those in the gaseous state, suggesting a stronger interaction in the aqueous state, with the exception of the C32 nanocage. The density of states (DOS) and projected density of states (PDOS) analyses were performed in order to examine the effect of methylerlotinib adsorption on the electronic characteristics of selected nanomaterials. The findings indicated that the B12N12 nanocage following methylerlotinib molecule adsorption came nearer to the Fermi level than the other nanocages examined. Calculations based on the Quantum Theory of Atoms in Molecules (QTAIM) indicated that methylerlotinib had a weak interaction with all selected nanocages. According to the values of the adsorption energy derived from both methodologies, the interaction between methylerlotinib and the B12N12 nanocage was determined to be more robust than the interaction between methylerlotinib and the C24 nanocage, while the interaction between methylerlotinib and the B16N16 nanocage was also stronger than that with the C32 nanocage. Notable variations in values of ΔEg were detected for methylerlotinib@B12N12 and methylerlotinib@B16N16 across all methods, suggesting that the conductivity of these two nanostructures improved more significantly following the adsorption of methylerlotinib than that of other nanostructures. Consequently, the B12N12 and B16N16 nanocages can function as nanosensors for methylerlotinib.