Issue 17, 2019
From the journal:

Physical Chemistry Chemical Physics

DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics†

Davide Avagliano,a   Pedro A. Sánchez-Murcia ORCID logo *a  and  Leticia González ORCID logo *a  

* Corresponding authors

a Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Strasse 17, Vienna, Austria
E-mail: leticia.gonzalez@univie.ac.at

Abstract

The binding mechanism of the protonated open form of three spiropyran derivatives into a 12-mer (poly-dAT)2 has been unveiled by means of computational methods. It is found that the electrostatic term in the probe:DNA binding energy, modulates the binding mode, providing new guidelines for the design of spiropyran photoswitches with specific binding modes to DNA.

Graphical abstract: DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics

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Article information

DOI
https://doi.org/10.1039/C8CP07508E
Article type
Communication
Submitted
07 Dec 2018
Accepted
15 Feb 2019
First published
15 Feb 2019
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2019,21, 8614-8618

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DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics

D. Avagliano, P. A. Sánchez-Murcia and L. González, Phys. Chem. Chem. Phys., 2019, 21, 8614 DOI: 10.1039/C8CP07508E

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