Issue 22, 2011

Modeling of hyperbranched polyesters as hosts for the multifunctional bioactive agent shikonin

Abstract

We employ fully atomistic molecular dynamics simulations to study in detail the mechanisms involved in the non-covalent association of the bioactive agent Shikonin with the commercially available hyperbranched polyesters (BoltornĀ®), in ethanol solutions. We examine effects of the (pseudo)generation of the hyperbranched polyester and mimic two different concentrations, under conditions corresponding to excess drug availability. The two mechanisms participating in the polymer/drug complexation are hydrogen bonding and spatial constriction of the drug molecules within the hyperbranched structure. Based on static, as well as on dynamic information obtained by the analysis performed, it is demonstrated that apart from the size of the polyester, factors like the degree of structural flexibility, the intrapolymer hydrogen bonding and the polymer concentration may affect decisively the polyester/shikonin associative behavior, as well as the behavior of the drug-molecules in the solution. The results from the present study offer a detailed picture of the relative importance of those parameters affecting the complexation, and may serve as a basis for the understanding of the behavior of more complex multi-polyester systems.

Graphical abstract: Modeling of hyperbranched polyesters as hosts for the multifunctional bioactive agent shikonin

Supplementary files

Article information

Article type
Paper
Submitted
31 Jan 2011
Accepted
05 Apr 2011
First published
09 May 2011

Phys. Chem. Chem. Phys., 2011,13, 10808-10817

Modeling of hyperbranched polyesters as hosts for the multifunctional bioactive agent shikonin

I. Tanis, K. Karatasos, A. N. Assimopoulou and V. P. Papageorgiou, Phys. Chem. Chem. Phys., 2011, 13, 10808 DOI: 10.1039/C1CP20271E

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