4 years ago

Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder

Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder
Mathieu Surin, Jenifer Rubio-Magnieto, David Beljonne, Julien Idé, Nanna Holmgaard List, Jérémie Knoops, Patrick Norman, Mathieu Linares
Induced circular dichroism (ICD) of DNA-binding ligands is well known to be strongly influenced by the specific mode of binding, but the relative importance of the possible mechanisms has remained undetermined. With a combination of molecular dynamics simulations, CD response calculations, and experiments on an AT-sequence, we show that the ICD of minor-groove-bound 4′,6-diamidino-2-phenylindole (DAPI) originates from an intricate interplay between the chiral imprint of DNA, off-resonant excitonic coupling to nucleobases, charge-transfer, and resonant excitonic coupling between DAPIs. The significant contributions from charge-transfer and the chiral imprint to the ICD demonstrate the inadequacy of a standard Frenkel exciton theory of the DAPI–DNA interactions.

Publisher URL: http://dx.doi.org/10.1021/jacs.7b05994

DOI: 10.1021/jacs.7b05994

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