Using B3LYP and M06-2X functionals,eight noncovalent configurations for the adsorption of D-penicillamine drug (DPA) drug on poly(amidoamine) G0 generation dendrimer (PAMAMG0) carrier have been investigated.The quantum molecular descriptors and the binding and solvation energies were examined in aqueous solution and gas phase.The binding energies demonstrated the energetic stability of non-bonded species (PAMAMG0/DPA1-8).The solvation energies showed that solubility of DPA rises in the vicinity of PAMAMG0 carrier which is a fundamental factor for applicability of a carrier.Considering quantum molecular descriptors such as electrophilicity power and global hardness,the toxicity of DPA drug in the vicinity of PAMAMG0 carrier decreases and drug release is facilitated.The AIM analysis for all PAMAMG0/DPA1-8 structures indicated that the hydrogen and pseudo-hydrogen bonds play important roles in the functionalization of PAMAMG0 with DPA drug.The configuration in which DPA drug interacts simultaneously with two-NH2 functional groups of PAMAMG0 is the most stable configuration.