Radical Scavenging Potential of the Phenothiazine Scaffold: A Computational Analysis.

ABSTRACT: The reactivity of phenothiazine (PS), phenoselenazine (PSE), and phenotellurazine (PTE) with different reactive oxygen species (ROS) has been studied using density functional theory (DFT) in combination with the QM-ORSA (Quantum Mechanics-based Test for Overall Free Radical Scavenging Activity) protocol for an accurate kinetic rate calculation. Four radical scavenging mechanisms have been screened, namely hydrogen atom transfer (HAT), radical adduct formation (RAF), single electron transfer (SET), and the direct oxidation of the chalcogen atom. The chosen ROS are HO^. , HOO^. , and CH₃ OO^. . PS, PSE, and PTE exhibit an excellent antioxidant activity in water regardless of the ROS due to their characteristic diffusion-controlled regime processes. Fo

SUBMITTER: Dalla Tiezza M 

PROVIDER: S-EPMC9292796 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature