Molecular dynamics simulations regarding the properties of cellulose/chondroitin-sulphate based hydrogels as drug delivery matrices
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 modeli...
Main Authors: | , , , , |
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Format: | Article |
Language: | English |
Published: |
"Alexandru Ioan Cuza" University of Iași
2009-12-01
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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 |
Summary: | 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. |
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ISSN: | 1582-3571 2248-3276 |