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

Dadou, Suha; El‐Barghouthi, Musa I.; Alabdallah, Samer K; Badwan, Adnan A.; Antonijević, Milan D.; Chowdhry, Babur Z.

doi:10.3390/md15100298

Cited by 32 publications

(21 citation statements)

References 59 publications

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“…As reported previously, 39 –41 chitosan was completely solubilized at an acetic acid concentration such that half of the amine groups in chitosan were protonated. Therefore, acid dissociation behavior (pK a ) of the four organic acids listed in Table 1 is important for preparing a chitosan colloid in this study.…”

Section: Resultssupporting

confidence: 61%

Dispersion of chitosan nanoparticles stable over a wide pH range by adsorption of polyglycerol monostearate

Kim

Lee

Eun

et al. 2020

Nanomaterials and Nanotechnology

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We have developed stable chitosan colloids over a wide pH range without cross-linkers or gelling agents. The colloid was prepared using chitosan nanoparticle obtained from pulverization of bulk chitosan powder, followed by surface treatment using small amount of ascorbic acid (AA) and polyglycerol monostearate (PGMS) in water. Chitosan nanoparticles were well dispersed in a diluted AA solution due to the protonation of the chitosan chain on the surface. And then, the addition of PGMS led them to exhibit highly stable dispersion even in alkali conditions and 50 °C. The hydrodynamic diameter of the colloid was monitored using dynamic light scattering and the real image of the colloid was obtained using cryo-electron microscope measurement. This chitosan colloid will be useful for developing food ingredients or drug carrier templates that should be stable over a wide pH range.

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Section: Resultssupporting

confidence: 61%

Dispersion of chitosan nanoparticles stable over a wide pH range by adsorption of polyglycerol monostearate

Kim

Lee

Eun

et al. 2020

Nanomaterials and Nanotechnology

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“…Release of drug from the matrix was faster from the acetylated form of CS. This result is in accord with the outcomes of the molecular dynamics simulation study ( Table 3) [89].…”

Section: Da Of Cssupporting

confidence: 91%

“…In order to acquire an understanding of the interaction between XG and CS and factors governing it, a molecular dynamics simulation (MDs) study was conducted by Dadou et al [89]. The contribution of the DA of CS and protonation was evaluated.…”

Section: Ionic Interaction Between Xg and Csmentioning

confidence: 99%

An Overview of Chitosan-Xanthan Gum Matrices as Controlled Release Drug Carriers

Dadou¹,

Antonijević²,

Chowdhry³

et al. 2018

Chitin-Chitosan - Myriad Functionalities in Science and Technology

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Naturally occurring polysaccharides and/or their chemically modified derivatives have been widely investigated in relation to their use as components of controlled release systems for drug delivery. The aforementioned is due, in part, to their distinct properties such as abundant availability and biocompatibility as well as environmental and economic advantages. Chitosan (CS) and xanthan gum (XG) based matrices have received growing scientific/pharmaceutical interest as oral controlled release drug carriers. Herein, recent advances spanning the last two decades in CS-XG based drug delivery systems are reviewed with the emphasis being on oral tablet formulations, due to their versatility as pharmaceutical dosage forms. The mechanism of interaction between CS and XG, by means of computational and experimental approaches, is scrutinized. Results obtained from the literature establish the possibility of fabricating a controlled release drug delivery system based on CS and XG matrices. This can be achieved by monitoring and manipulating the physiochemical properties of the two polymers as well as the experimental variables affecting their drug retardation efficiency, without the need to employ special equipment or sophisticated experimental techniques/methodologies.

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“…In previous MDs work, we reported that electrostatic interactions are responsible for complex formation and stabilization between LCS and XG at a single interaction ratio of 1:1. 50 In addition, we found that protonation of amine groups in LCS is the most important factor affecting the interaction between the two polymers. In the current study, we have extended the previous MDs work and investigated the interaction between LCS and XG at different ratios and at a fixed protonation state in accordance with the pH of the dissolution medium used in the experimental studies.…”

Section: Molecular Dynamic Simulations (Mds)mentioning

confidence: 87%

Elucidation of the Controlled-Release Behavior of Metoprolol Succinate from Directly Compressed Xanthan Gum/Chitosan Polymers: Computational and Experimental Studies

Dadou

El‐Barghouthi

Antonijević

et al. 2019

ACS Biomater. Sci. Eng.

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The development and evaluation of a controlled-release (CR) pharmaceutical solid dosage form comprising xanthan gum (XG), low molecular weight chitosan (LCS) and metoprolol succinate (MS) is reported. The research is, partly, based upon the utilization of computational tools; in this case molecular dynamics simulations (MDs) and response surface method (RSM), in order to underpin the design/prediction and to minimize the experimental work required to achieve the desired pharmaceutical outcomes. The capability of the system to control the release of MS was studied as a function of LCS (% w/w) and total polymer (LCS and XG) to drug ratio (P:D) at different tablet tensile strengths. MDs trajectories, obtained by using different ratios of XG:LCS as well as XG and high molecular weight CS (HCS), showed that the driving force for the interaction between XG and LCS is electrostatic in nature, the most favourable complex is formed when LCS is used at 15 % (w/w) and, importantly, that the interaction between XG and LCS is more favourable than that between XG and HCS. RSM outputs revealed that the release of the drug from the LCS/XG matrix is highly dependent on both the % LCS and the P:D ratio and that the required CR effect can be achieved when using weight fractions of LCS ≤ 20% and P:D ratios ≥ 2.6:1. Results obtained from in-vitro drug release and swelling studies on the prepared tablets showed that using LCS at the weight fractions suggested by MDs and RSM data plays a major role in overcoming the high sensitivity of the controlled drug release effect of XG on ionic strength and pH changes of the dissolution media. In addition, it was found that polymer relaxation is the major contributor to the release of MS from LCS-XG tablets. Using Raman spectroscopy, MS was shown to be localized more in the core of the tablets at the initial stages of dissolution due to film formation between LCS and XG on the tablet surface which prevents excess water penetration into the matrix. In the later stages of the dissolution process, the film starts to dissolve/erode allowing full tablet hydration and a uniform drug distribution in the swollen tablet.

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

Cited by 32 publications

References 59 publications

Dispersion of chitosan nanoparticles stable over a wide pH range by adsorption of polyglycerol monostearate

Dispersion of chitosan nanoparticles stable over a wide pH range by adsorption of polyglycerol monostearate

An Overview of Chitosan-Xanthan Gum Matrices as Controlled Release Drug Carriers

Elucidation of the Controlled-Release Behavior of Metoprolol Succinate from Directly Compressed Xanthan Gum/Chitosan Polymers: Computational and Experimental Studies

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