Interaction of 5-Fluorouracil anti-cancer drug B12P12 with adenine: DFT, AIM, ELF and NBO study

The interaction of the 5-Fluorouracil anti-cancer drug B12P12 complex with adenine in presence of static electric field was studied by density functional theory (DFT) computational method. The geometrical, structural properties, quantum and thermodynamic parameters, reduced density gradient (RDG), natural bond orbital (NBO) and atom in molecule topology (AIM) parameters are calculated and all results are analyzed. The gap energy between HOMO and LUMO orbitals and global hardness and electronegativity of system reduce significantly from pure state. The adsorption energy values for all studied models are negative and exothermic. The results of this studied confirm that the B12P12 nanocage can be useful carrier for delivery 5-FU anticancer drug to the target cells.