Unveiling the reaction mechanism of novel copper N-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity.,Chemical Communications

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Unveiling the reaction mechanism of novel copper N-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity.
Chemical Communications ( IF 4.3 ) Pub Date : 2020-05-28 , DOI: 10.1039/d0cc01926g
Álvaro Martínez-Camarena ₁ , Pedro A Sánchez-Murcia , Salvador Blasco , Leticia González , Enrique García-España

Affiliation

Quantum chemical and multiscale calculations reveal the mechanistic pathway of two superoxide dismutase mimetic N-alkylated tetra-azacyclophane copper complexes with remarkable activity. The arrangement of the binding site afforded by the bulky alkyl substituents and the coordinated water molecule as a proton source play key roles in the reaction mechanism.

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