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., & Lauria, A. (2014). G4-DNA vs. B-DNA binding of Schiff base transition metal complexes. In J Biol Inorg Chem (2014) 19 S825..
Autori: | Barone, G.; Terenzi, A.; Bonsignore, R.; Spinello, A.; Almerico, A.; Lauria, A. | |
Titolo: | G4-DNA vs. B-DNA binding of Schiff base transition metal complexes | |
Settore Scientifico Disciplinare: | Settore CHIM/03 - Chimica Generale E Inorganica Settore CHIM/08 - Chimica Farmaceutica | |
Data di creazione: | 2014-08-25 | |
Nome del convegno: | 12th European Biological Inorganic Chemistry Conference | |
Luogo del convegno: | Zurigo (Svizzera) | |
Anno del convegno: | 24-28 Agosto 2014 | |
Data di pubblicazione: | 2014 | |
Numero di pagine: | 1 | |
Citazione: | Barone, G., Terenzi, A., Bonsignore, R., Spinello, A., Almerico, A., & Lauria, A. (2014). G4-DNA vs. B-DNA binding of Schiff base transition metal complexes. In J Biol Inorg Chem (2014) 19 S825.. | |
Tipologia: | 0 - Proceedings (TIPOLOGIA NON ATTIVA) | |
Appare nelle tipologie: | 0 - Proceedings (TIPOLOGIA NON ATTIVA) |
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