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.
Barone, G., Terenzi, A., Bonsignore, R., Spinello, A., Almerico, A.M., Lauria, A. (2014). G4-DNA vs. B-DNA binding of Schiff base transition metal complexes. In J Biol Inorg Chem (2014) 19 S825..
G4-DNA vs. B-DNA binding of Schiff base transition metal complexes
BARONE, Giampaolo;TERENZI, Alessio;Bonsignore, Riccardo;SPINELLO, Angelo;ALMERICO, Anna Maria;LAURIA, Antonino
2014-01-01
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.File | Dimensione | Formato | |
---|---|---|---|
jbic.pdf
Solo gestori archvio
Dimensione
3.38 MB
Formato
Adobe PDF
|
3.38 MB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.