scholarly journals Feasibility of the C60 Fullerene Antioxidant Properties: Study with Density Functional Theory Computer Modeling

Author(s):  
V. A. Chistyakov ◽  
Yu. O. Smirnova ◽  
I. Alperovich

Fullerene C60 compound was recently found to be a potent anti-oxidant, which may be envisioned as a result of alteration of the inner mitohondria membrane electric potential with protons transport boosted by fullerenes. Here we briefly report on the theoretical test of the very possibility of protons to pass through the surface of C60 fullerene to become confined within latter thus possibly decreasing the transmembrane electric field gradient when fullerene crosses the mitochondria membrane. Quantumchemical calculations within Density Functional Theory are employed as a means of checking described scenario

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.


RSC Advances ◽  
2016 ◽  
Vol 6 (37) ◽  
pp. 30824-30834 ◽  
Author(s):  
Thi Chinh Ngo ◽  
Duy Quang Dao ◽  
Nguyen Minh Thong ◽  
Pham Cam Nam

The antioxidant properties of 21 non-phenolic terpenoids contained in essential oil extracted from the buds of Cleistocalyx operculatus have been investigated using density functional theory (DFT)-based computational methods.


2007 ◽  
Vol 111 (6) ◽  
pp. 1138-1145 ◽  
Author(s):  
David Kozlowski ◽  
Patrick Trouillas ◽  
Claude Calliste ◽  
Philippe Marsal ◽  
Roberto Lazzaroni ◽  
...  

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