A simple molecular modeling method for the characterization of polymeric drug carriers
Language English Country Netherlands Media print-electronic
Document type Journal Article, Research Support, Non-U.S. Gov't
PubMed
23220340
DOI
10.1016/j.ejps.2012.11.010
PII: S0928-0987(12)00468-X
Knihovny.cz E-resources
- MeSH
- Cyclosporine chemistry MeSH
- Models, Molecular * MeSH
- Drug Carriers chemistry MeSH
- Polymers chemistry MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- Cyclosporine MeSH
- Drug Carriers MeSH
- Polymers MeSH
A simple molecular modeling method for the characterization of polymeric drug carriers is presented. Six biodegradable polymers have been investigated as drug carriers using molecular simulations: l-polylactide, d-polylactide, chitosan, polyglycolic acid, polyethylene glycol and cellulose. Cyclosporine A has been chosen as a model drug substance. Classical molecular dynamics and docking calculations were employed to model and predict polymer-drug interactions. These interactions have been analyzed by non-bond interaction energy and interaction parameter calculated using Flory-Huggins theory. Flexibility of polymer chains has been characterized by the change of gyration radius along the molecular dynamics trajectory. The relationship between mixing energy, chain length and chain flexibility has been revealed for each polymer/drug system.
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