Dadou, Suha M., El-Barghouthi, Musa I., Alabdallah, Samer K., Badwan, Adnan A., Antonijevic, Milan D. ORCID: 0000-0002-5847-7886 and Chowdhry, Babur (2017) Effect of protonation state and N-acetylation of chitosan on its interaction with xanthan gum: a molecular dynamics simulation study. Marine Drugs, 15 (10):298. ISSN 1660-3397 (Print), 1660-3397 (Online) (doi:https://doi.org/10.3390/md15100298)

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Abstract

Hydrophilic matrices composed of chitosan (CS) and xanthan gum (XG) complexes are of pharmaceutical interest in relation to drug delivery due to their ability to control the release of active ingredients. Molecular dynamics simulations (MDs) have been performed in order to obtain information pertaining to the effect of the state of protonation and degree of N-acetylation (DA) on the molecular conformation of chitosan and its ability to interact with xanthan gum in aqueous solutions. The conformational flexibility of CS was found to be highly dependent on its state of protonation. Upon complexation with XG, a substantial restriction in free rotation around the glycosidic bond was noticed in protonated CS dimers regardless of their DA, whereas deprotonated molecules preserved their free mobility. Calculated values for the free energy of binding between CS and XG revealed the dominant contribution of electrostatic forces on the formation of complexes and that the most stable complexes were formed when CS was at least half-protonated and the DA was ≤50%. The results obtained provide an insight into the main factors governing the interaction between CS and XG, such that they can be manipulated accordingly to produce complexes with the desired controlled-release effect.

Item Type:	Article
Additional Information:	© 2017 by the authors. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
Uncontrolled Keywords:	Chitosan; Xanthan gum; Reducing/non-reducing residues; Electrostatic interactions; Docking; Molecular dynamics simulation
Subjects:	R Medicine > RM Therapeutics. Pharmacology
Faculty / School / Research Centre / Research Group:	Faculty of Engineering & Science Faculty of Engineering & Science > School of Science (SCI)
Last Modified:	30 Apr 2018 11:42
URI:	http://gala.gre.ac.uk/id/eprint/17660

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