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

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 desi...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2019-04, Vol.21 (17), p.8614-8618
Main Authors: Avagliano, Davide, Sánchez-Murcia, Pedro A, González, Leticia
Format: Article
Language:English
Subjects:
Deoxyribonucleic acid
DNA
Electrostatics
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Summary: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. 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp07508e