Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations

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Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (63 visite)

Santoro F, Barone V, Improta R

Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.

Tipo di articolo: Journal Article,

Impact factor: 9.598

Impact factor a 5 anni: 10.369

Parole chiave: Nucleic Acid, Quantum Mechanics, Spectroscopy, Time-Dependent Phenomena, 9 Methyladenine, Oligomer, Nucleotide, Polymer, Water, Absorption Spectroscopy, Article, Density Functional Theory, Dna Conformation, Molecular Dynamics, Priority Journal, Radiation Absorption, Ultraviolet Radiation, Chemical Structure, Chemistry, Dimerization, Mathematics, Solution And Solubility, Models, Molecular Conformation, Time Factors,

Url: Non disponibile.

A thorough study of the excited-state properties of the stacked dimers and trimers of 9-methyladenine in B-DNA conformation has been performed in aqueous solution by using time-dependent density functional calculations and the solvent polarizable continuum model, and results were compared with experimental results on polyadenine oligomers. The effect of base stacking on the absorption and emission spectra is fully reproduced by our calculations. Although light absorption leads to a state (SB) delocalized over several nucleobases, excited-state geometry optimization indicates that SB subsequently evolves into a state in which the excitation is localized on a single base. Analysis of the excited-state potential energy surfaces shows that SB can easily decay into the lowest energy excited state, S CT, which is a dark excimer produced by intermonomer charge transfer between two stacked bases. The subpicosecond features of the time-resolved experiments are interpreted in terms of ultrafast decay from SB. After localization, two easy, radiationless decay channels are indeed open for SB: (i) ground-state recovery, according to the same mechanisms proposed for isolated adenine and/or (ii) decay to SCT. Our calculations suggest that the slowest part of the excited-state dynamics detected experimentally involves the SCT state. © 2007 by The National Academy of Sciences of the USA.

*** IBB - CNR ***

Istituto Per I Processi Chimico-Fisici, Consiglio Nazionale Delle Ricerche (CNR), Area Della Ricerca del CNR, Via G. Moruzzi 1, I-56124 Pisa, Italy

Dipto. di Chimica and Interuniversitario Nazionale Per la Scienza e la Tecnologia dei Materiali, Università Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy

Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy

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* Peptide nucleic acids (PNA)-DNA chimeras targeting transcription factors as a tool to modify gene expression (105 visite)
Borgatti M, Finotti A, Romanelli A, Saviano M, Bianchi N, Lampronti I, Lambertini E, Penolazzi L, Nastruzzi C, Mischiati C, Piva R, Pedone C, Gambari R
Curr Drug Targets (ISSN: 1389-4501), 2004 Nov; 5(8): 735-744.
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* Complexation to cationic microspheres of double-stranded peptide nucleic acid-DNA chimeras exhibiting decoy activity (92 visite)
Mischiati C, Sereni A, Finotti A, Breda L, Cortesi R, Nastruzzi C, Romanelli A, Saviano M, Bianchi N, Pedone C, Borgatti M, Gambari R
Journal Of Biomedical Science (ISSN: 1021-7770), 2004 Sep; 11(5): 697-704.
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* Peptide nucleic acid-DNA decoy chimeras targeting NF-kappa B transcription factors: Induction of apoptosis in human primary osteoclasts (88 visite)
Penolazzi L, Borgatti M, Lambertini E, Mischiati C, Finotti A, Romanelli A, Saviano M, Pedone C, Piva R, Gambari R
International Journal Of Molecular Medicine (ISSN: 1107-3756), 2004 Sep; 14(2): 145-152.
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* Formulations for natural and peptide nucleic acids based on cationic polymeric submicron particles (83 visite)
Cortesi R, Mischiati C, Borgatti M, Breda L, Romanelli A, Saviano M, Pedone C, Gambari R, Nastruzzi C
The Aaps Journal (ISSN: 1522-1059, 1550-7416), 2004 Jan 20; 6(1): N/D-N/D.
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* Insights into peptide nucleic acid (PNA) structural features: The crystal structure of a D-lysine-based chiral PNA-DNA duplex (125 visite)
Menchise V, De Simone G, Tedeschi T, Corradini R, Sforza S, Marchelli R, Capasso D, Saviano M, Pedone C
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2003 Oct 14; 100(21): 12021-12026.
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* Transcription factor decoy molecules based on a peptide nucleic acid (PNA)-DNA chimera mimicking Sp1 binding sites (90 visite)
Borgatti M, Lampronti I, Romanelli A, Pedone C, Saviano M, Bianchi N, Mischiati C, Gambari R
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2003 Feb 28; 278(9): 7500-7509.
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* Transcription factor decoy (TFD) activity of peptide nucleic acids (PNA)-DNA chimeras (79 visite)
Gambari R, Borgatti M, Romanelli A, Capasso D, Saviano M, Bianchi N, Lampronti I, Mischiati C, Pedone C
International Journal Of Molecular Medicine (ISSN: 1107-3756), 2003; 12(Supplement1): N/D-N/D.
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1H MR spectroscopy in patients with metastatic brain tumors: A multicenter study (87 visite)
Sijens PE, Knopp MV, Brunetti A, Wicklow K, Alfano B, Bachert P, Sanders JA, Stillman AE, Kett H, Sauter R
Magn Reson Med (ISSN: 0740-3194, 1522-2594electronic), 1995 Jun; 33(6): 818-826.
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METABOLIC CHARACTERIZATION OF CEREBRAL METASTASIS USING MR PROTON SPECTROSCOPY (79 visite)
BRUNETTI A, ALFANO B, STEFANO M, CARACO C, ARPAIA M, BRUNI G, ELMO M, COVELLI E, FREZZA P, SALVATORE M
Neuroradiology 1993, 1993; N/D: N/D-N/D.
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59 Records (51 escludendo Abstract e Conferenze).
Impact factor totale: 252.455 (240.118 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 256.338 (237.855 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Nucleic Acid" OR [btitle] "Quantum Mechanics" OR [btitle] "Spectroscopy" OR [btitle] "Time-Dependent Phenomena" OR [btitle] "9 Methyladenine") AND NOT [id] = 12542)

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Ultima modifica di Marco Comerci in data Thursday 19 March 2015, 16:43:15
63 visite. Ultima visita in data Saturday 15 September 2018, 9:50:36

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