Our Department Research is on JPCB cover

Friday, 3 April, 2020

The Journal of Physical Chemistry B (ACS) dedicates the Cover in the April issue (Volume 124, Issue 3, 2020) to an article which illustartes the results of a research activity carried out in our department:

Structural Features of β-Cyclodextrin Solvation in the Deep Eutectic Solvent, Reline

The article is signed by Alessandro Triolo, Fabrizio Lo Celso and Olga Russina.

It is a theoretical-experimental study on structurally homogeneous and highly concentrated solutions of β-cyclodextrin in eutectic solvent.

In particular, relina, an eco-sustainable eutectic solvent, proves to be an excellent solvent for β-cyclodextrin (β-CD), a macrocyclic host used in supramolecular chemistry. In this article, the microscopic structure of these mixtures is studied using synergistically low angle angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. SAXS data, collected at the SAXSLab Department facility, show that, even in highly concentrated solutions, there is no appreciable aggregation of β-CD, a potentially deleterious effect for biochemical and pharmacological applications. MD simulations reveal the complex interaction between the hydrophilic and hydrophobic regions in these mixtures: hydrogen bonded interactions are involved in the solvation of the hydrophilic portions of the β-CD; while urea, component of the relina, plays a fundamental role in the mitigation of hydrophobic interactions between CDs, thus precluding their aggregation.

These results pave the way for new host-guest applications of cyclodextrins in environmentally sustainable conditions.



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