Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system

Razmimanesh, Fariba; Amjad‐Iranagh, Sepideh; Modarress, Hamid

doi:10.1007/s00894-015-2705-2

Cited by 61 publications

(30 citation statements)

References 45 publications

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“…In addition, the radial pair distribution function g(r) can further confirm the result of interaction intensity, which describes how particle density varies as a function of distance from a reference particle. 35 As seen in Figure 11, the first sharp peak was observed at around 1.56 Å, and the second strong peak occurred around at 2.80 Å in case of the 75DD-CS-BMP-2 system. In contrast, there were relatively small peaks of BMP-2 on the other CS surfaces, compared to the case for the 75DD-CS surface.…”

Section: Effect Of the Dd Of Cs On Protein Adsorptionmentioning

confidence: 81%

“…Therefore, the interactions between biomolecules and CS with different DDs were explored in the theoretical and experimental studies. For example, Razmimanesh et al used the MD method to investigate the maximum loading of CS materials on the drug molecule gemcitabine. And found that the strongest interaction between CS and gemcitabine appeared at the 40% concentration of gemcitabine, because there was the strongest H‐bonds interaction between ‐OH of gemcitabine and –NH 2 of CS.…”

Section: Discussionmentioning

confidence: 99%

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The interaction of chitosan and BMP‐2 tuned by deacetylation degree and pH value

Wang

et al. 2018

J Biomedical Materials Res

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Integrating proteins with chitosan (CS) can not only improve the biocompatibility of CS, but also enable the sustained release of proteins. The deacetylation degree (DD) and pH conditions are considered as the two most important factors affecting the interaction between CS and proteins. In this study, the effects of CS with different DDs and pH conditions on bone morphogenetic protein‐2 (BMP‐2) adsorption were evaluated using the molecular dynamics (MD) method. The results showed that the interaction energy first increased and then decreased, with the increase of the DD in the range of 0–100%; the strongest interaction was found between BMP‐2 and 75% DD‐CS surface. Furthermore, decreasing pH values favor the interaction between BMP‐2 and CS surfaces. These results are useful to gain a better understanding of the interaction mechanism between polysaccharides and proteins and provide a meaningful reference for the application of CS with different DDs and pH conditions. © 2018 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 107A: 769–779, 2019.

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Section: Effect Of the Dd Of Cs On Protein Adsorptionmentioning

confidence: 81%

Section: Discussionmentioning

confidence: 99%

The interaction of chitosan and BMP‐2 tuned by deacetylation degree and pH value

Wang

et al. 2018

J Biomedical Materials Res

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“…In addition, their results suggested that the block distribution of acetyl groups caused more nanoparticle aggregation than uniform distribution. The effect of water on the complexation between CS and the drug gemcitabine has been reported [ 32 ]. The loading efficiency of the drug was enhanced when water was added to the system, whereas shorter distances between CS molecules and gemcitabine were reported in the absence of water.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2017

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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.

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“…pH change) as well as interactions of dendrimers with other molecules [23,[25][26][27][28]. Modelling studies of dendrimers have been conducted using different force fields developed for proteins and small molecules, including CHARMM [29], AMBER [30], CVFF [31], Dreiding [32], GROMOS [33], COMPAS [34] and OPLS [35]. Although these types of molecular modelling studies provide information that corroborate experimental data, it still remains difficult to generate the three dimensional models of relevant dendrimers in silico.…”

Section: Introductionmentioning

confidence: 99%

Practical computational toolkits for dendrimers and dendrons structure design

Martinho

Silva

Florindo

et al. 2017

J Comput Aided Mol Des

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Dendrimers and dendrons offer an excellent platform for developing novel drug delivery systems and medicines. The rational design and further development of these repetitively branched systems are restricted by difficulties in scalable synthesis and structural determination, which can be overcome by judicious use of molecular modelling and molecular simulations. A major difficulty to utilise in silico studies to design dendrimers lies in the laborious generation of their structures. Current modelling tools utilise automated assembly of simpler dendrimers or the inefficient manual assembly of monomer precursors to generate more complicated dendrimer structures. Herein we describe two novel graphical user interface toolkits written in Python that provide an improved degree of automation for rapid assembly of dendrimers and generation of their 2D and 3D structures. Our first toolkit uses the RDkit library, SMILES nomenclature of monomers and SMARTS reaction nomenclature to generate SMILES and mol files of dendrimers without 3D coordinates. These files are used for simple graphical representations and storing their structures in databases. The second toolkit assembles complex topology dendrimers from monomers to construct 3D dendrimer structures to be used as starting points for simulation using existing and widely available software and force fields. Both tools were validated for ease-of-use to prototype dendrimer structure and the second toolkit was especially relevant for dendrimers of high complexity and size.

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Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system

Cited by 61 publications

References 45 publications

The interaction of chitosan and BMP‐2 tuned by deacetylation degree and pH value

The interaction of chitosan and BMP‐2 tuned by deacetylation degree and pH value

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

Practical computational toolkits for dendrimers and dendrons structure design

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