Unveiling the tartrazine binding mode with ds–DNA by UV–visible spectroscopy, electrochemical, and QM/MM methods

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dc.contributor.authorArsenault-Escobar, S.
dc.contributor.authorFuentes-Galvez, J.F.
dc.contributor.authorOrellana, C.
dc.contributor.authorBollo, S.
dc.contributor.authorSierra–Rosales, P.
dc.contributor.authorMiranda-Rojas, S.
dc.date.accessioned2023-04-12T15:38:33Z
dc.date.available2023-04-12T15:38:33Z
dc.date.issued2023-05
dc.descriptionINDEXACIÓN:SCOPUSes
dc.description.abstractHere, we studied the interaction between the food colorant tartrazine (TZ) and double stranded DNA (dsDNA), using spectroscopic, electrochemical, and computational methods such as QM/MM combined with TD-DFT. Despite the UV–vis spectroscopy is widely used to study the interaction between molecules, for the case of TZ there are discrepancies in the analyses presented in the literature available, presenting both hyperchromic and hypochromic effects and consequently different rationalizations for their results. Herein we propose the combination of UV–vis experiments with the design of high-level computational models capable of reproducing the experimental behavior to finally define the proper binding mode at the molecular scale together with the rationalization of the experimental optical response due to the complex formation. To complement the UV–vis experiments, we propose the use of electrochemical measurements, to support the results obtained through UV–vis spectroscopy, as it has been successfully used for the determination of interaction modes between small molecules and biomolecules in any condition. Our UV–vis spectroscopy experiments showed only a hypochromic effect of the absorption spectra of TZ after interaction with DNA, indicative of TZ being deeply buried in the DNA structure. The effect of ionic strength in the experimental procedures led to the dissociation of TZ, thus indicating that the interaction mode was groove binding. On the other hand, the electrochemical studies showed an irreversible reduction peak of TZ, which after the interaction with DNA exhibited a positive shift in potential that can be attributed to groove binding. The binding constant for TZ-DNA was calculated as 4.45x104M-1 (UV–vis) and 5.75x104M-1 (electrochemistry), in line with other groove binder azo dyes. Finally, through the QM/MM calculations we found that the minor-groove binding mode interacting in zones rich in adenine and thymine was the model best suited to reproduce the experimental UV–vis response. © 2023 Elsevier B.V.es
dc.identifier.citationSpectrochimica Acta - Part A: Molecular and Biomolecular SpectroscopyVolume 2925 May 2023 Article number 122400es
dc.identifier.issn13861425
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/48468
dc.language.isoenes
dc.subjectBinding constant; DNA interaction; Groove binding; QM/MM; Tartrazinees
dc.titleUnveiling the tartrazine binding mode with ds–DNA by UV–visible spectroscopy, electrochemical, and QM/MM methodses
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