Work

Glutathione Peroxidase-Like Activity of Functionalized Tellurides: Insights into the Oxidation Mechanism Through Activation Strain Analysis

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide The recent synthesis of a series of diorganotellurides as glutathione peroxidase mimics has prompted our in silico investigation on their oxidation mechanism by H 2 O 2 at the ZORA-M06/TZ2P-ae//ZORA-OLYP/TZ2P level of theory. The role of the chalcogen (S and Se vs Te) on the energetics of the reactions has been elucidated within the framework of density functional theory and activation strain analysis. It emerges that the nature of the β-substituent plays a role in the catalytic activity that is found also when tellurium is replaced by its lighter siblings (S or Se). Our results provide general and useful insight for the development of small chalcogen-based organic molecules for the catalytic activation of H 2 O 2 .

Source: Inorganic Chemistry

DOI: 10.1021/acs.inorgchem.5c00581

Authors: Alessandro Rubbi, Damiano Tanini, Antonella Capperucci, Laura Orian

Institutions: University of Padua, University of Florence

Language: English

Topic: Organoselenium and organotellurium chemistry

Subfield: Toxicology

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funder: Università degli Studi di Padova