In this article we have studied five noncovalent structures for the adsorption of 5 fluorouracil drug (5 FL) on poly (amidoamine) GO generation dendrimer (PAMAMG0) carrier utilizing M06-2X and B3LYP functionals. We investigate the quantum molecular descriptors and the binding and solvation energies in gas and aqueous solution phase. The energetic stability of non-bonded species (PAMAMG0/5-FL1-5) has been shown in binding energies. Those solvation energies indicated that solubility of 5-FL increases near PAMAMG0 carrier, which is an essential variable for applicability of a carrier. We have considered quantum molecular descriptors as electrophilicity power and global hardness and found reduced toxicity of 5-FL drug near PAMAMG0 carrier and facilitated drug release. Analyzing AIM for all PAMAMG0/5-FL1-5 structures demonstrated that the pseudo-hydrogen bonds and hydrogen are essential in the functionalization of PAMAMG0 with 5-FL drug. We found that the structure in which 5-FL drug interacts with C0 functional groups of PAMAMG0 is the most stable one too.