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Examining the formation of specific interactions between poly (3,4-ethylenedioxythiophene) and nucleotide bases

The formation of specific interaction between poly(3,4-ethylenedioxythiophene) (PEDOT) and adenine (A), cytosine (C) and thymine (T) single stranded homonucleotides has been investigated, complementing our previous investigation on complexes formed by PEDOT and guanine (G) homonucleotide (B. Teixeira-Dias et al, Soft Matter, 2011, 7, 9922-9932). Results derived from UV-vis and FTIR spectroscopy suggest that A and, especially, C homonucleotides form adducts dominated by non-specific electrostatic interactions, while complexes with T homonucleotides show a behavior that differ from those found for A-, C- and G-containing systems. Results provided by molecular dynamics simulations were consistent with these experimental observations. Thus, specific interactions are much less abundant in A-and C-containing complexes than in those involving G. Moreover, simulations allowed us to detect a structural reorganization in the T-containing complexes, which occurs after their initial formation. This has been attributed to the optimization of electrostatic interactions rather than to the formation of new specific interactions, as was previously found in complexes with G. From the analysis of the interaction of the different nucleotides with an EDOT molecule it is concluded that the most stabilizing specific interaction corresponds to the formation of N-H center dot center dot center dot O-EDOT hydrogen bonds. Stabilization comes from electrostatic interactions, although the covalent contribution is non negligible

Financial support from the MICINN and FEDER (MAT2009-09138, CTQ2011-23156/BQU, CTQ2011-25086/BQU, and UNGI08-4E-003) and Generalitat de Catalunya (2009SGR925, 2009SGR637 and XRQTC) is gratefully acknowledged. The authors are indebted to CESCA for computational facilities. B.T.D. is thankful for the financial support from the FPI grants program of the MICINN. J.P. also thanks the MICINN for the Ramon y Cajal contract. Support for the research of C.A. and M.S. was received through the prize "ICREA Academia" for excellence in research funded by the Generalitat de Catalunya

© RSC Advances, 2013, vol. 3, núm. 8, p. 2639-2649

Royal Society of Chemistry (RSC)

Author: Zanuy, David
Teixeira-Dias, Bruno
Valle, Luis J. del
Poater i Teixidor, Jordi
Solà i Puig, Miquel
Alemán, Carlos
Date: 2013
Abstract: The formation of specific interaction between poly(3,4-ethylenedioxythiophene) (PEDOT) and adenine (A), cytosine (C) and thymine (T) single stranded homonucleotides has been investigated, complementing our previous investigation on complexes formed by PEDOT and guanine (G) homonucleotide (B. Teixeira-Dias et al, Soft Matter, 2011, 7, 9922-9932). Results derived from UV-vis and FTIR spectroscopy suggest that A and, especially, C homonucleotides form adducts dominated by non-specific electrostatic interactions, while complexes with T homonucleotides show a behavior that differ from those found for A-, C- and G-containing systems. Results provided by molecular dynamics simulations were consistent with these experimental observations. Thus, specific interactions are much less abundant in A-and C-containing complexes than in those involving G. Moreover, simulations allowed us to detect a structural reorganization in the T-containing complexes, which occurs after their initial formation. This has been attributed to the optimization of electrostatic interactions rather than to the formation of new specific interactions, as was previously found in complexes with G. From the analysis of the interaction of the different nucleotides with an EDOT molecule it is concluded that the most stabilizing specific interaction corresponds to the formation of N-H center dot center dot center dot O-EDOT hydrogen bonds. Stabilization comes from electrostatic interactions, although the covalent contribution is non negligible
Financial support from the MICINN and FEDER (MAT2009-09138, CTQ2011-23156/BQU, CTQ2011-25086/BQU, and UNGI08-4E-003) and Generalitat de Catalunya (2009SGR925, 2009SGR637 and XRQTC) is gratefully acknowledged. The authors are indebted to CESCA for computational facilities. B.T.D. is thankful for the financial support from the FPI grants program of the MICINN. J.P. also thanks the MICINN for the Ramon y Cajal contract. Support for the research of C.A. and M.S. was received through the prize "ICREA Academia" for excellence in research funded by the Generalitat de Catalunya
Format: application/pdf
ISSN: 2046-2069
Document access: http://hdl.handle.net/10256/11405
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Collection: MICINN/PN 2012-2014/CTQ2011-23156
MICINN/PN 2012-2014/CTQ2011-25086
AGAUR/2009-2014/2009 SGR-637
Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c2ra22640e
Articles publicats (D-Q)
Is part of: © RSC Advances, 2013, vol. 3, núm. 8, p. 2639-2649
Rights: Tots els drets reservats
Subject: Dinàmica molecular
Molecular dynamics
Polímers conductors
Conducting polymers
Title: Examining the formation of specific interactions between poly (3,4-ethylenedioxythiophene) and nucleotide bases
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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