Determination of the properties of a polymeric gel as a drug carrier material via molecular simulations

Nowadays, the development of new cross-linked polymeric gels is of great importance in the development of alternative smart drug delivery systems. Within the scope of this thesis, it was aimed to investigate a Pluronic®-based polymeric gel by molecular modeling and simulations to develop a new drug carrier. In line with the aim of the thesis, firstly, the mechanical properties of the polymeric gels were obtained. Then, drug molecules were added to the gels and drug release and encapsulation efficiency were investigated at different temperatures. The simulations in this thesis were performed with the MARTINI force field, which is one of the coarse-grained simulation methods. In addition, the simulations allowed to investigate the distribution, dynamic properties and interactions of the drug in the carrier system. Furthermore, the release properties and release processes of the drug were also investigated by molecular simulations. The findings obtained as a result of this thesis study provide valuable information about the structures of polymeric gels and their drug transport capacities and gel properties by adding drug molecules to these gels in simulation environment. In the light of the information obtained within the scope of the thesis, important information is expected to be presented to the literature for the development of new drug carrier systems.