alexa Free Energy Simulations of Cargo-Carrier Interactions f
ISSN: 2157-7439

Journal of Nanomedicine & Nanotechnology
Open Access

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Research Article

Free Energy Simulations of Cargo-Carrier Interactions for Core-Multishell Nanotransporters

Marcus Weber1, Christian Zoschke2, Amir Sedighi1, Emanuel Fleige3, Rainer Haag3 and Monika Schäfer-Korting2*

1Zuse Institute Berlin (Computational Molecular Design), Berlin, Germany

2Institute for Pharmacy (Pharmacology and Toxicology), Freie Universität Berlin, Berlin, Germany

3Institute of Chemistry and Biochemistry (Organic Chemistry), Freie Universität Berlin, Berlin, Germany

*Corresponding Author:
Monika Schäfer-Korting
Freie Universität Berlin,Institute for Pharmacy (Pharmacology and Toxicology)
Königin-Luise-Str. 2+4,14195 Berlin, Germany
Tel: 49-30-838-53283
Fax: 49-30-838-470871
E-mail: [email protected]

Received Date: August 05, 2014; Accepted Date: October 04, 2014; Published Date: October 14,2014

Citation: © Weber M, Zoschke C, Sedighi A, Fleige E, Haag R, et al. (2014) Free Energy Simulations of Cargo-Carrier Interactions for Core-Multishell Nanotransporters. J Nanomed Nanotechnol 5:234. doi:10.4172/2157-7439.1000234

Copyright: 2014 Weber M, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.



Dendritic core-multishell (CMS) nanotransporters are composed of three parts: a polyglycerol amine core covalently linked to an inner alkyl shell and an outer polyethylene glycol shell. Aiming to unravel the preferred localization of the guest molecule within the locally well-tolerated delivery system, we transferred molecular dynamics simulations to CMS nanotransporters and verified the results with experimental data. Differences in free energy of the planar, nonpolar, and lipophilic Nile red (log P 3.4) indicated a preferential location within the inner CMS nanotransporter shell. Differences in free energy of the globular, polar and hydrophilic morphine (log P ≤ 0.8) predicted poor loading which has been verified. Replacing the outer CMS nanotransporter shell by glutamate or aspartate results in electrostatic forcemediated morphine attachment. Thus, the investigation of larger molecular systems consisting of many similar building blocks becomes feasible with our approach. In conclusion, the computational approach based on differences in free energy may improve the design of tailor-made CMS nanotransporters and enhance drug development.


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