title: Validation of a novel molecular dynamics simulation approach for lipophilic drug incorporation into polymer micelles.
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.
authors.affiliation: Department of Pharmaceutics, School of Pharmaceutical Sciences, University of Geneva and University of Lausanne, 30 Quai E.-Ansermet, 1211 Geneva 4, Switzerland.
authors.forename: Aliya O
authors.initials: AO
authors.lastname: Kasimova
authors.forename: Giovanni M
authors.initials: GM
authors.lastname: Pavan
authors.forename: Andrea
authors.initials: A
authors.lastname: Danani
authors.forename: Karine
authors.initials: K
authors.lastname: Mondon
authors.forename: Andrea
authors.initials: A
authors.lastname: Cristiani
authors.forename: Leonardo
authors.initials: L
authors.lastname: Scapozza
authors.forename: Robert
authors.initials: R
authors.lastname: Gurny
authors.forename: Michael
authors.initials: M
authors.lastname: Möller
mesh_terms: D019344:Lactic Acid / Q000737:chemistry; D008823:Micelles; D056004:Molecular Dynamics Simulation; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011092:Polyethylene Glycols / Q000737:chemistry; D011100:Polyglycolic Acid / Q000737:chemistry; D000077182:Polylactic Acid-Polyglycolic Acid Copolymer; D011108:Polymers / Q000737:chemistry*
chemical_list: D008823:Micelles; D004364:Pharmaceutical Preparations; D011108:Polymers; D000077182:Polylactic Acid-Polyglycolic Acid Copolymer; D011100:Polyglycolic Acid; D019344:Lactic Acid; D011092:Polyethylene Glycols; C028210:monomethoxypolyethylene glycol