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Volume 8, Issue 6 (Suppl)
J Bioremediat Biodegrad, an open access journal
ISSN:2155-6199
Biopolymers & Bioplastics 2017
October 19-20, 2017
October 19-20, 2017 San Francisco, USA
7
th
International Conference and Exhibition on
Biopolymers and Bioplastics
Multiscale modeling of nanoengineered drug delivery systems based on smart nanofibers
Sergey Gusarov
National Institute for Nanotechnology, Canada
N
anotechnology-based smart drug delivery systems becoming one the most promising directions in the development of modern
therapies which could dramatically improve drugs efficiency through targeted/precise delivery. However, despite the progress
made during last years, there still remains an enormous potential for further development which could revolutionize the area.
Unfortunately, in some cases, this potential is screened out by the complexity and multilevel character of systems and processes at the
nanoscale. The success of future applications in high-tech medicine requires a deep understanding of fundamental mechanisms at
different levels of description and their communication. That could be provided only by an appropriate combination of experimental
study with predictive theoretical modeling. This study addresses the multiscale modeling of drug release (on/off states) in the
smart nanofiber-based drug delivery systems to better understand the process and factors defining the mechanism, which could be
efficiently used to deliver drugs. The properties (as well as the ratio) of monomers and temperature are becoming important variables
that affect the drug release. So first, the constituent monomers and small copolymers were studied by quantum chemical methods.
Next, the number of different copolymer systems was constructed and the molecular dynamics calculations were performed in water
solvent with ions. The resulting trajectories were analyzed in detail (structure of radial distribution functions, a number of hydrogen
bonds, etc.) to study the crosslinking between polymers. The MD calculations were also supported by statistical mechanical studies
(3D-RISM) to get the solvation properties and thermodynamics of the equilibrium arrangements. Finally, the detailed structure
of favorite relative orientations of copolymers was studied by quantum chemical methods to understand the factors affecting drug
release process.
gusarov@ualberta.caJ Bioremediat Biodegrad 2017, 8:6 (Suppl)
DOI: 10.4172/2155-6199-C1-012