Journal
MOLECULAR PHARMACEUTICS
Volume 9, Issue 10, Pages 2856-2862Publisher
AMER CHEMICAL SOC
DOI: 10.1021/mp300162j
Keywords
nanoparticles; chitosan; ionotropic gelation; molecular interaction; density functional theory
Funding
- European Union-European Regional Development Fund
- Greek Ministry of Education/EYDE-ETAK through program ESPA EPAN II/Action SYNERGASIA [09SYN-33-484]
Ask authors/readers for more resources
This work reports details pertaining to the formation of chitosan nanoparticles that we prepare by the ionic gelation method. The molecular interactions of the ionic cross-linking of chitosan with tripolyphosphate have been investigated and elucidated by means of all-electron density functional theory. Solvent effects have been taken into account using implicit models. We have identified primary-interaction ionic cross-linking configurations that we define as H-link, T-link, and M-link, and we have quantified the corresponding interaction energies. H-links, which display high interaction energies and are also spatially broadly accessible, are the most probable cross-linking configurations. At close range, proton transfer has been identified, with maximum interaction energies ranging from 12.3 up to 68.3 kcal/mol depending on the protonation of the tripolyphosphate polyanion and the relative coordination of chitosan with tripolyphosphate. On the basis of our results for the linking types (interaction energies and torsion bias), we propose a simple mechanism for their impact on the chitosan/TPP nanoparticle formation process. We introduce the beta ratio, which is derived from the commonly used alpha ratio but is more fundamental since it additionally takes into account structural details of the oligomers.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available