A computational assessment of the interaction of 5Fluorouracil (5FU) drug connected to B12P12 and ScB11P12 nanocages with adenine nucleobase: DFT, AIM, TD-DFT study.

Intelligent transfer of drugs to target cells is one of the important challenges in pharmaceuticals and disease treatment. Based on this, various investigations have been done on the interaction of drugs with different materials and compounds, among which nanomaterials have received more attention due to their wide active surface. In this context, the interaction of 5Fluorouracil (5FU) drug connected B12P12 and ScB11P12 nanocages with the adenine nucleobase is investigated. The results of this study could provide a new idea about the effect of nanocages on drug binding to nucleobase. The computational studied base on the density functional theory at the ωB97XD/6-31G (d, p) level of theory is fulfilled in presence of a static electric field (SEF) in the z-direction (z + 0.01, z + 0.02, z + 0.03, and z + 0.04 au). The outcomes of this study confirm that the interaction of 5FU&B12P12 and 5FU&ScB11P12 complexes with adenine is exothermic and favorable. The electron localized field (ELF) plots, quantum theory of atom in molecule (QTAIM) outputs, and reduced density gradient (RDG) scatter plots have been computed and results are analyzed. The output results demonstrated that the nature of bonding between 5FU&B12P12, and 5FU&ScB11P12 complexes with adenine is electrostatic type. The Eg of all studied complexes change in the range of 5.08 to 6.95 eV and the ∆Eg% is in the range of ‒5.84 to 12.51%. The results of this study recommended that the doping Sc atom and electrical field application increase the interaction of 5FU-drug&B12P12 nanocage with adenine and it is an efficient system for 5FU drug delivery toward target cells. [ABSTRACT FROM AUTHOR]