Issue 25, 2014

Properties and energetics for design and characterization of chitosan nanoparticles used for drug encapsulation

Abstract

This work presents a theoretical study of the energetics, as well as the optical and mechanical properties of chitosan nanoparticles, supported by experimental findings. A thorough investigation, by means of all electron density functional theory, is performed on the effects of protonation of the ionic cross-linked polyanion tripolyphosphate on the interaction energies with chitosan oligomers. Depending on the protonation of chitosan and the relative orientation, the interaction energies of chitosan with tripolyphosphate are computed as 12.3 kcal mol−1 (H4P3O10), 15.4 kcal mol−1 (H3P3O102−), 17.7 kcal mol−1 (H2P3O103−), 30.8 kcal mol−1 (HP3O104−), and 68.3 kcal mol−1 (P3O105−, before proton transfer), 21.2 kcal mol−1 (after proton transfer). The reported theoretical IR and UV/Vis spectra are in good agreement with the corresponding experimental spectra. Through vibrational analysis modes are identified and assigned to prominent peaks. The calculated value for the Young's modulus of (protonated) chitosan oligomers is 115 GPa, while for crystalline (unprotonated) chitosan it is 79.6 GPa. These values are compared with experimental ones.

Graphical abstract: Properties and energetics for design and characterization of chitosan nanoparticles used for drug encapsulation

Article information

Article type
Paper
Submitted
12 Dec 2013
Accepted
18 Feb 2014
First published
20 Feb 2014

RSC Adv., 2014,4, 12653-12661

Properties and energetics for design and characterization of chitosan nanoparticles used for drug encapsulation

E. N. Koukaras, S. A. Papadimitriou, D. N. Bikiaris and G. E. Froudakis, RSC Adv., 2014, 4, 12653 DOI: 10.1039/C3RA47572G

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements