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Nanoparticle Simulation
Core Multi-Shell (CMS) Nanotransporters, improved drug delivery
Description
CMS nanotransporters can be build up from hyperbranched polymeric cores composed of poly glycerol surrounded by a double-layered shell consisting of a C18- alkyl chain and of monomethyoxy poly(ethylen glycol). Above a critical concentration single nanocarriers with sizes between 8 and 9 nm form larger aggregates with diameters of 20-50 nm.
A fundamental problem concerning conventional nanotransport systems, either of micellar origin or liposomal carriers is their limited matrix compatibility. They can either transport nonpolar guest molecules into an aqueous enviroment, or in the case of inverted micell polar compounds to a non polar enviroment. Therefore, the generation of nanocompartments that are compatible with various enviroments should solve many solubility and stability problems of active agents. These supramolecular aggregates can encapsulate lipophilic as well as hydrophilic agents and transport them into polar as well as nonpolar enviroments.
In the future, we will model the CMS structure and we will simulate the drug release processes of the CMS. This is a novel research direction in drug design in pharmaceutics. It needs a modification of the conformation dynamics algorithm (ZIBgridfree) from the modelling of proteins to the modelling of CMS. Experimental training data is already available. The project also needs to apply molecular simulation methods (GROMACS) to a new class of molecules and, therefore, a modification of force field parameters in order to approximate experimental data. We will finally investigate the predictive power of our new CMS model.
Members
Amir Sedighi
Partbers
- Professor. Dr. Monika Schäfer-Korting, Department of Pharmacy, FU Berlin
- Professor. Dr. Rainer Haag, Department of Chemistry and Biochemistry, FU Berlin.
Funding
- Dahlem Research School (DRS), 2009-2010
- Zuse Institute Berlin (ZIB), 2010- 2011
Duration
- 2009- 2012