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Issue 47, 2011
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Combination of spectroscopic and computational methods to get an understanding of supramolecular chemistry of drugs: from simple host systems to biomolecules

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Abstract

Circular dichroism (CD) spectra of non-covalent ligand : biomolecule couples contain information on the equilibrium geometries of the associated structures that can be retrieved upon comparison of the sign and intensity of the experimental CD bands with the quantum mechanically calculated rotational strengths of low energy supramolecular complexes, obtained from molecular modelling methods. For both chiral and achiral ligands this approach proved useful to reach a structure based rationale of ground and excited state properties of the non-covalent ligand : protein associates. In this Perspective we illustrate the potential of this method focusing on the main achievements of our recent spectroscopic, conformational and photochemical studies on drug–albumin complexes and collocate it in the frame of current methodologies of molecular modelling and spectroscopic investigation of ligand : biomolecule binding.

Graphical abstract: Combination of spectroscopic and computational methods to get an understanding of supramolecular chemistry of drugs: from simple host systems to biomolecules

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Publication details

The article was received on 17 Jun 2011, accepted on 27 Sep 2011 and first published on 18 Oct 2011


Article type: Perspective
DOI: 10.1039/C1CP21992H
Citation: Phys. Chem. Chem. Phys., 2011,13, 20893-20905
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    Combination of spectroscopic and computational methods to get an understanding of supramolecular chemistry of drugs: from simple host systems to biomolecules

    S. Monti, I. Manet and G. Marconi, Phys. Chem. Chem. Phys., 2011, 13, 20893
    DOI: 10.1039/C1CP21992H

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