Electrochemical Formation of Reactive Oxygen Species at Pt (111)—A Density Functional Theory Study

ACS Catalysis ◽  
2015 ◽  
Vol 5 (10) ◽  
pp. 6090-6098 ◽  
Author(s):  
Mohammad J. Eslamibidgoli ◽  
Michael H. Eikerling
Keyword(s):  
Reactive Oxygen Species ◽  
Density Functional Theory ◽  
Density Functional ◽  
Reactive Oxygen ◽  
Oxygen Species ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Photosensitization Mechanisms of Triplet Excited State β-Lapachone. A Density Functional Theory Study

2011 ◽  
Vol 6 (11) ◽  
pp. 1934578X1100601
Author(s):  
Liang Shen
Keyword(s):  
Reactive Oxygen Species ◽  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Oxygen Species ◽  
Density Functional Theory Study ◽  
Triplet Excited State ◽  
Mechanistic Studies ◽  
Pharmacological Activities ◽  
Functional Theory

β-Lapachone is a natural product with multiple pharmacological activities and mechanistic studies indicated that reactive oxygen species (ROS) generated by β-lapachone play significant roles in its pharmacological actions. As photosensitization is an important ROS-generating pathway, in the present work, the photosensitization mechanisms of β-lapachone are explored on the basis of density functional theory estimated triplet excited state characters. Starting from triplet excited state β-lapachone, the possible generating pathways of 1O2 and O2·– are elucidated and the solvent effects on the photosensitizing reactions are also discussed.

scholarly journals Possible Mechanisms of Fullerene C60Antioxidant Action

2013 ◽  
Vol 2013 ◽  
pp. 1-4 ◽  
Author(s):  
V. A. Chistyakov ◽  
Yu. O. Smirnova ◽  
E. V. Prazdnova ◽  
A. V. Soldatov
Keyword(s):  
Reactive Oxygen Species ◽  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Mitochondrial Respiration ◽  
Density Functional ◽  
Positive Charge ◽  
Ros Production ◽  
Oxygen Species ◽  
Functional Theory ◽  
Mild Uncoupling

Novel mechanism of antioxidant activity of buckminsterfullerene C60based on protons absorbing and mild uncoupling of mitochondrial respiration and phosphorylation was postulated. In the present study we confirm this hypothesis using computer modeling based on Density Functional Theory. Fullerene's geroprotective activity is sufficiently higher than those of the most powerful reactive oxygen species scavengers. We propose here that C60has an ability to acquire positive charge by absorbing inside several protons and this complex could penetrate into mitochondria. Such a process allows for mild uncoupling of respiration and phosphorylation. This, in turn, leads to the decrease in ROS production.

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