The structural properties of hybrid dendrimers PPI(core)-PAMAM(shell) for application in drug delivery are studied by coarse grained molecular dynamics simulation, and their capacity to encapsulate drug guest molecules such as pyrene is investigated by changing the core (PPI) in the PPI PAMAM hybrids. For this purpose, a coarse-grained model for PPI dendrimer is developed and is used to predict the structural properties as a function of PPI core size, such as the size of hybrid dendrimers, the depth of water penetration, the extent of back-folding of their chain terminals, the size and distribution of created cavities, and asphericity. The results show that the location of pyrene in the interior structure of the hybrids is independent of PPI core size and the branching chains create a barrier against the penetrating molecules in the shell of PPI. Then, by adding the PAMAM to the surface of PPI, this barrier is removed, and this will enhance the encapsulation capacity of the hybrid.