Siberian Federal University

In this article, we studied five noncovalent structures for adsorption of 5 fluorouracil drug (5 FL) on poly(amidoamine) G0 generation dendrimer (PAMAMG0) carrier using M06-2X and B3LYPfunctionals. We investigate the quantum molecular descriptors and the binding and solvation energies in gas phase and aqueous solution. The energetic stability of non-bonded species (PAMAMG0/5-FL1-5) was shown through evaluation of binding free energies. The solvation free energies of PAMAMG0/5-FL1-5 are negative, indicating that the solvation process is spontaneous. We considered quantum molecular descriptors such as electrophilicity power and global hardness and found reduced toxicity of 5-FL drug near PAMAMG0 carrier as well as facilitated drug release. The AIM (Atoms In Molecule) analysis for all PAMAMG0/5-FL1-5 structures demonstrated that the pseudo-hydrogen and hydrogen bonds are essential in the functionalization of PAMAMG0 with 5-FL drug. We found thatthe structure in which 5-FL drug interacts with CO functional groups of PAMAMG0 is the most stable configuration