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dc.contributor.authorMacii, Francesca
dc.contributor.authorCupellini, Lorenzo
dc.contributor.authorStifano, Mariassunta
dc.contributor.authorSantolaya, Javier
dc.contributor.authorPérez Arnáiz, Cristina 
dc.contributor.authorPucci, Andrea
dc.contributor.authorBarone, Giampaolo
dc.contributor.authorGarcía Ruiz, Begoña 
dc.contributor.authorBusto Vázquez, Natalia 
dc.contributor.authorBiver, Tarita
dc.date.accessioned2021-06-24T08:51:21Z
dc.date.available2021-06-24T08:51:21Z
dc.date.issued2021-11
dc.identifier.issn1386-1425
dc.identifier.urihttp://hdl.handle.net/10259/5815
dc.description.abstractWe present here a combined spectroscopic and theoretical analysis of the binding of N,N’-bis(2-(1-piperazino)ethyl)-3,4,9,10-perylenetetracarboxylic acid diimide dichloride (PZPERY) to different biosubstrates. Absorbance titrations and circular dichroism experiments, melting studies and isothermal calorimetry (ITC) titrations reveal a picture where the binding to natural double-stranded DNA is very different from that to double and triple-stranded RNAs (poly(A)∙poly(U) and poly(U)∙poly(A)⁎poly(U)). As confirmed also by the structural and energetic details clarified by density functional theory (DFT) calculations, intercalation occurs for DNA, with a process driven by the combination of aggregates disruption and monomers intercalation. Oppositely, for RNAs, no intercalation but groove binding with the formation of supramolecular aggregates is observed. Among all the tested biosubstrates, the affinity of PZPERY towards DNA G-quadruplexes (G4) is the greatest one with a preference for human telomeric G4s. Focusing on hybrid G4 forms, either sitting-atop (“tetrad-parallel”) or lateral (“groove-parallel”) binding modes were considered in the discussion of the experimental results and molecular dynamics (MD) simulations. Both turned out to be possible concurrently, in agreement also with the experimental binding stoichiometries higher than 2:1.en
dc.description.sponsorship“la Caixa” Foundation (LCF/PR/PR12/11070003), Ministerio de Ciencia, Innovación y Universidades-FEDER (RTI2018-102040-B-100) and Junta de Castilla y León-FEDER (BU305P18). LC acknowledges funding by the European Research Council, under the grant ERC-AdG-786714 (LIFETimeS)es
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherElsevieres
dc.relation.ispartofSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2021, V. 260, 119914es
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectDensity functional theoryen
dc.subjectIntercalationen
dc.subjectSitting atopen
dc.subjectMolecular dynamicsen
dc.subjectAggregationen
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticalen
dc.titleCombined spectroscopic and theoretical analysis of the binding of a water-soluble perylene diimide to DNA/RNA polynucleotides and G-quadruplexesen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/embargoedAccesses
dc.relation.publisherversionhttps://doi.org/10.1016/j.saa.2021.119914es
dc.identifier.doi10.1016/j.saa.2021.119914
dc.relation.projectIDinfo:eu-repo/grantAgreement/FundaciónLaCaixa/LCF/PR/PR12/11070003
dc.relation.projectIDinfo:eu-repo/grantAgreement/MICINN/RTI2018-102040-B-100
dc.relation.projectIDinfo:eu-repo/grantAgreement/JCyL/BU305P18
dc.relation.projectIDinfo:eu-repo/grantAgreement/ERC/ERC-AdG-786714
dc.journal.titleSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopyes
dc.volume.number260es
dc.page.initial119914es
dc.type.hasVersioninfo:eu-repo/semantics/acceptedVersiones


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