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 Möller, Michael (2013) Validation of a Novel Molecular Dynamics Simulation Approach for Lipophilic Drug Incorporation into Polymer Micelles. CHIMIA International Journal for Chemistry, 67 (1). p. 87. ISSN 0009-4293

Preview

Text s16.pdf - Published Version Download (87kB) | Preview

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
Uncontrolled Keywords:	DRUG DELIVERY; MOLECULAR DYNAMICS SIMULATION; POLYMER MICELLES
Subjects:	Physical sciences > Physics > Computational physics
Department/unit:	Dipartimento tecnologie innovative > Istituto CIM per la sostenibilità nell'innovazione
Depositing User:	Andrea Danani
Date Deposited:	06 Mar 2015 07:10
Last Modified:	08 Jul 2016 13:39
URI:	http://repository.supsi.ch/id/eprint/6262

Actions (login required)

View Item