Molecular dynamics simulations regarding the properties of cellulose/chondroitin-sulphate based hydrogels as drug delivery matrices

• Main Authors: Andrei Neamtu, Tudor Petreus, Ana-Maria Oprea, Lucian Gorgan, Ostin-Costel Mungiu
• Format: Article
• Language: English
• Published: "Alexandru Ioan Cuza" University of Iași 2009-12-01
• Series: Analele Ştiinţifice Ale Universităţii Alexandru Ioan Cuza din Iași,Sectiunea II A : Genetica si Biologie Moleculara
• Online Access: http://www.gbm.bio.uaic.ro/index.php/gbm/article/view/556

Hydrogels represent three-dimensional polymer networks that exhibit the characters of a biomaterial with an excellent biocompatibility. One important class of hydrogels based on natural polymers is the Glycosaminoglycan (GAG)-based hydrogels. In hydrogels biomaterial science, the mathematical modeling and computer simulation plays a complementary and indispensable role in deciphering the complex physical/chemical and biological properties of this class of substances. Aim: the molecular modeling studies depicted in the present paper aimed the information gathering at atomic-molecular level regarding the hydrophobic, hydrophilic, electrostatic and mechanical interactions that contributes to the internal organization of hydrogel matrices. Material and methods: the methods included quantum chemistry calculations for obtaining new parameters that were subsequently used in molecular dynamics simulations of polymer matrices with emphasis on their drug release properties. Results and conclusions: the parameters presented here for the sulfated form of GAGs are in good agreement with the more sophisticated models for the non-sulfated forms of GAGs, i.e. GLYCAM forcefield developed based on ab initio full quantum description, and can be regarded as a starting point for further development.