Validation of a Novel Molecular Dynamics Simulation Approach for Lipophilic Drug Incorporation into Polymer Micelles

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

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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.

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