Glitazones are PPARγ agonistic insulin sensitizers used clinically for the treatment of type-2 diabetes. The delivery of these compounds with the help of dendrimers is possible. Ab initio MO calculations and MESP analysis indicate that the dendrimers with complementary electrostatic potential to glitazones can be designed. The estimated binding strength between one arm of dendrimer and thiazolidinedione is about 15–20 kcal/mol. This binding strength originates from three hydrogen bonds between the dendrimer and each molecule of glitazone. This binding strength is quite suitable for drug encapsulation on the dendrimer based nanoparticles and can be employed for drug delivery.