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Mar. Drugs 2017, 15(10), 298; doi:10.3390/md15100298

Effect of Protonation State and N-Acetylation of Chitosan on Its Interaction with Xanthan Gum: A Molecular Dynamics Simulation Study

1
Department of Pharmaceutical, Chemical and Environmental Science, Faculty of Engineering and Science, University of Greenwich, Medway Campus, Chatham Maritime, Kent ME4 4TB, UK
2
Department of Chemistry, The Hashemite University, P.O. Box 150459, Zarqa 13115, Jordan
3
The Jordanian Pharmaceutical Manufacturing Company (PLC), Research and Innovation Centre, P.O. Box 94, Naor 11710, Jordan
*
Author to whom correspondence should be addressed.
Received: 17 August 2017 / Revised: 17 September 2017 / Accepted: 20 September 2017 / Published: 25 September 2017
(This article belongs to the Special Issue Marine Chitin)
View Full-Text   |   Download PDF [5350 KB, uploaded 25 September 2017]   |  

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. View Full-Text
Keywords: chitosan; xanthan gum; reducing/non-reducing residues; electrostatic interactions; docking; molecular dynamics simulation chitosan; xanthan gum; reducing/non-reducing residues; electrostatic interactions; docking; molecular dynamics simulation
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Dadou, S.M.; El-Barghouthi, M.I.; Alabdallah, S.K.; Badwan, A.A.; Antonijevic, M.D.; Chowdhry, B.Z. Effect of Protonation State and N-Acetylation of Chitosan on Its Interaction with Xanthan Gum: A Molecular Dynamics Simulation Study. Mar. Drugs 2017, 15, 298.

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