G4-DNA vs. B-DNA binding of Schiff base transition metal complexes

Risultato della ricerca: Paper

Abstract

The competitive binding of nickel(II), copper(II) and zinc(II) complexes toward B- and G4-DNA was addressed through spectroscopic titrations and rationalized by computational investigations, consisting of molecular dynamics simulations followed by density functional theory/molecular mechanics (DFT/MM) calculations [1]. The experimental DNA binding studies clearly highlight the selectivity of the compounds, in particular the nickel(II) complex, toward G4-DNA from both h-Telo and c-myc. Moreover, the compounds show biological activity against HeLa and MCF-7 cancer cell lines. Remarkably, the experimental DNA-binding affinity trend of the three metal complexes, obtained from the DNA-binding constants as ΔG°=−RT ln(Kb), is reproduced by the Gibbs formation free energy calculated by DFT/MM for the DNA-binding complexes, in the implicit water solution.
Lingua originaleEnglish
Stato di pubblicazionePublished - 2014

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B-Form DNA
Schiff Bases
Coordination Complexes
Transition metals
DNA
Molecular mechanics
Nickel
Density functional theory
Bioactivity
Titration
Free energy
Molecular dynamics
Zinc
Copper
Cells
Water
Computer simulation

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title = "G4-DNA vs. B-DNA binding of Schiff base transition metal complexes",
abstract = "The competitive binding of nickel(II), copper(II) and zinc(II) complexes toward B- and G4-DNA was addressed through spectroscopic titrations and rationalized by computational investigations, consisting of molecular dynamics simulations followed by density functional theory/molecular mechanics (DFT/MM) calculations [1]. The experimental DNA binding studies clearly highlight the selectivity of the compounds, in particular the nickel(II) complex, toward G4-DNA from both h-Telo and c-myc. Moreover, the compounds show biological activity against HeLa and MCF-7 cancer cell lines. Remarkably, the experimental DNA-binding affinity trend of the three metal complexes, obtained from the DNA-binding constants as ΔG°=−RT ln(Kb), is reproduced by the Gibbs formation free energy calculated by DFT/MM for the DNA-binding complexes, in the implicit water solution.",
author = "Almerico, {Anna Maria} and Antonino Lauria and Alessio Terenzi and Giampaolo Barone and Riccardo Bonsignore and Angelo Spinello",
year = "2014",
language = "English",

}

TY - CONF

T1 - G4-DNA vs. B-DNA binding of Schiff base transition metal complexes

AU - Almerico, Anna Maria

AU - Lauria, Antonino

AU - Terenzi, Alessio

AU - Barone, Giampaolo

AU - Bonsignore, Riccardo

AU - Spinello, Angelo

PY - 2014

Y1 - 2014

N2 - The competitive binding of nickel(II), copper(II) and zinc(II) complexes toward B- and G4-DNA was addressed through spectroscopic titrations and rationalized by computational investigations, consisting of molecular dynamics simulations followed by density functional theory/molecular mechanics (DFT/MM) calculations [1]. The experimental DNA binding studies clearly highlight the selectivity of the compounds, in particular the nickel(II) complex, toward G4-DNA from both h-Telo and c-myc. Moreover, the compounds show biological activity against HeLa and MCF-7 cancer cell lines. Remarkably, the experimental DNA-binding affinity trend of the three metal complexes, obtained from the DNA-binding constants as ΔG°=−RT ln(Kb), is reproduced by the Gibbs formation free energy calculated by DFT/MM for the DNA-binding complexes, in the implicit water solution.

AB - The competitive binding of nickel(II), copper(II) and zinc(II) complexes toward B- and G4-DNA was addressed through spectroscopic titrations and rationalized by computational investigations, consisting of molecular dynamics simulations followed by density functional theory/molecular mechanics (DFT/MM) calculations [1]. The experimental DNA binding studies clearly highlight the selectivity of the compounds, in particular the nickel(II) complex, toward G4-DNA from both h-Telo and c-myc. Moreover, the compounds show biological activity against HeLa and MCF-7 cancer cell lines. Remarkably, the experimental DNA-binding affinity trend of the three metal complexes, obtained from the DNA-binding constants as ΔG°=−RT ln(Kb), is reproduced by the Gibbs formation free energy calculated by DFT/MM for the DNA-binding complexes, in the implicit water solution.

UR - http://hdl.handle.net/10447/100002

M3 - Paper

ER -