Kasimova, Aliya O and Pavan, Giovanni Maria and Danani, Andrea and Mondon, Karine and Cristiani, Andrea and Scapozza, Leonardo and Gurny, Robert and Moeller, Michael (2012) Validation of a Novel Molecular Dynamics Simulation Approach for Lipophilic Drug Incorporation into Polymer Micelles. The Journal of Physical Chemistry B, 116 (14). pp. 4338-4345. ISSN 1520-6106
Full text not available from this repository.Abstract
Polymer micelles can be used to facilitate the aqueous solubilization of lipophilic, poorly water-soluble compounds and drugs. Even if the evaluation of the efficiency of drug incorporation into such micelles can be tested experimentally, a theoretical approach based on molecular simulation can constitute a useful tool that reduces time and cost. Here we present a promising method, based on molecular dynamics simulation, for the calculation of the Flory-Huggins interaction parameters as a measure of the potential for drug incorporation into polymer micelles. The data from modeling are validated on four drug compounds with different physical-chemical properties by means of a comparison with the data obtained from experiments.
| Item Type: | Scientific journal article, Newspaper article or Magazine article |
|---|---|
| Subjects: | Physical sciences > Physics > Chemical physics |
| Department/unit: | Dipartimento tecnologie innovative > Istituto di ingegneria meccanica e tecnologia dei materiali |
| Depositing User: | Andrea Danani |
| Date Deposited: | 06 Mar 2015 06:28 |
| Last Modified: | 08 Jul 2016 09:30 |
| URI: | http://repository.supsi.ch/id/eprint/6221 |
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