tIn this study, the interaction of zero generation (G0) of polyamidoamine (PAMAM) dendrimer with transisomer of Picoplatin anticancer drug (AMD) has been investigated by density functional theory. Accordingto the structure of dendrimer and drug, two types of dendrimer cavities that can interact with the drugscan be formed in drug-loaded PAMAM dendrimer in which AMD drug can be located inside the PAMAMcavities through Cl and NH3heads. The results have indicated that the interaction of PAMAM dendrimerwith picoplatin anticancer drugs is physisorption. Relevant information about geometry, adsorptionenergy and molecular orbitals and quantum molecular descriptor, the most stable site for drug load-ing corresponds to the core of the dendrimer. The PAMAM-AMD complexes have shown a significantimprovement of structural and electronic properties according to the results obtained from differentarrangement of PAMAM G0-AMD complexes; a [G0-AMD (Cl-1)] complex is the preferred adsorptionarrangement. As a result, it seems that the zero generation PAMAM dendrimer being combined with theAMD drug is suitable for use in drug delivery.
