title: Molecular modeling of gel nanoparticles with cyclosporine A for oral drug delivery.
abstract: Structure and behavior of amphiphilogel nanoparticles as a drug carriers for cyclosporine A (CsA) have been studied by the molecular modeling using empirical force field. Five atomistic models of a gel-based emulsions (GEM) with various gel compositions have been investigated in order to find a system most similar to a sixth atomistic model of self-microemulsifying drug delivery system (SMEDDS) taken as an exemplar of CsA delivery system. Structural parameters and energy characteristics (i.e. non-bond interaction energy between CsA and whole remaining components of a gel nanoparticle, CsA/gel nanoparticle intermolecular non-bond interaction energy, CsA-gel molecule pair interaction energy, volume fraction, concentration profiles and number of pervaded water molecules) of these six models in a waterless form and in a water containing form have been studied in dependence on the composition. The Flory-Huggins theory as implemented in the Accelrys Materials Studio 4.2 modeling environment was used to study the pair interactions of cyclosporine A with various types of surfactants. Structural parameters and energy characteristics of all systems have been compared and one composition was selected as a very promising for further experimental study.
authors.affiliation: Nanotechnology Centre, VŠB-Technical University of Ostrava, 17.listopadu 15, 708 33 Ostrava, Czech Republic. jonas.tokarsky@vsb.cz
authors.forename: Jonáš
authors.initials: J
authors.lastname: Tokarský
authors.forename: Tomáš
authors.initials: T
authors.lastname: Andrýsek
authors.forename: Pavla
authors.initials: P
authors.lastname: Capková
mesh_terms: D000284:Administration, Oral; D016572:Cyclosporine / Q000008:administration & dosage* / Q000737:chemistry; D016503:Drug Delivery Systems; D004655:Emulsions; D005782:Gels; D007166:Immunosuppressive Agents / Q000008:administration & dosage / Q000737:chemistry; D008958:Models, Molecular; D053758:Nanoparticles; D013501:Surface-Active Agents / Q000737:chemistry
chemical_list: D004655:Emulsions; D005782:Gels; D007166:Immunosuppressive Agents; D013501:Surface-Active Agents; D016572:Cyclosporine