Original scientific paper

https://doi.org/10.5562/cca1793

Dioxygen Activation by Copper-Bleomycin: Theoretical Considerations

Radu Silaghi-Dumitrescu orcid.org/0000-0003-3038-7747 ; Department of Chemistry, “Babes,-Bolyai” University, 11 Arany Janos str, Cluj-Napoca, RO-400028, Romania
Mihai Surducan ; Department of Chemistry, “Babes,-Bolyai” University, 11 Arany Janos str, Cluj-Napoca, RO-400028, Romania
Anita Papp ; Department of Chemistry, “Babes,-Bolyai” University, 11 Arany Janos str, Cluj-Napoca, RO-400028, Romania

Abstract

Density functional theory (DFT) calculations are employed to calculate probable reaction
intermediates in dioxygen activation by bleomycin-ligated copper – Cu(I)-dioxygen, Cu(I)-superoxo and Cu(II)-hydroperoxo. The electronic structures of these intermediates are discussed with emphasis on their electromerism. Importantly, unlike in dioxygen activation by iron-bleomycin, formation of these reactive intermediates requires that some of the copper-bleomycin bonds be broken. (doi: 10.5562/cca1793)

Keywords

bleomycin; DFT; copper-peroxo; copper-hydroperoxo; dioxygen activation

Hrčak ID:

122282

URI

https://hrcak.srce.hr/122282

Publication date:

30.4.2014.

Visits: 1.641 *