DFT Study on Antioxidant Action Mechanisms of Naphthoquinone-Urazole Hybrids
Journal Title: Cumhuriyet Science journal - Year 2018, Vol 39, Issue 3
Abstract
The aim of this study is on the evaluation of the antioxidant activities of the investigated naphthoquinone-urazole hybrids by comparing our theoretical results with experimental results and on the elucidation the antioxidant action mechanisms. For this purpose, quantum chemical calculations were performed at the B3LYP/6-311++G(d,p) level for the investigated naphthoquinone-urazole hybrids and their ionic forms in the gas phase and in water. The solvation effect of water on the antioxidant activity was examined using the conductor–like polarizable continuum model (C-PCM) at the same level of theory. The antioxidant action mechanisms for the investigated naphthoquinone-urazole hybrids were assessed thermodynamically by several physicochemical parameters.
Authors and Affiliations
Dilara ÖZBAKIR IŞIN
Keywords
Related Articles
- EP ID EP488375
- DOI 10.17776/csj.454294
- Views 69
- Downloads 0
Electrochemical Detection of Epinephrine in The Presence of Ascorbic Acid at Poly (p-Aminobenzene Sulfonic Acid) Modified Sensor
In this study, a rapid, reliable, selective and sensitive simultaneous voltammetric determination of Epinephrine (EP) in the presence of ascorbic acid at poly (p-aminobenzene sulphonic acid, ABSA) modified sensor was aim...
In vıtro Antioxidant Properties of Novel Compound (1R, 2R) -1,2-bis- (5- (4-Hydroxynaphthalen-1-ylazo) - [1,3,4] Thiadiazol-2-YL) -Ethane- 1,2-Diole
1,3,4-Thiadiazoles have a variety of biological activities depending on their substituents. This study aims to investigate the in vitro antioxidant properties of 1R,2R -1,2-bis- (5- (4-hydroxynaphthalen-1-ylazo) - [1,3,4...
Ruthenium Based Photosensitizer Exerts Immunostimulatory and Possible Adjuvant Role on the Mammalian Macrophages In vitro
Immune system cells play a crucial role against different types and scales of danger in our body. Macrophages, one of the major innate immune system cells, can recognize the danger and produce different kinds of inflamma...
Determination of Outdoor Absorbed Gamma Dose Rates of Kahramanmaraş Province, Turkey
Outdoor absorbed gamma dose rates were measured in 118 different regions at a height of 1 m above the ground in the gonad (genitals) level in humans in Kahramanmaraş province and its vicinity using Eberline portable dete...
An Adaptive Neuro-Fuzzy Inference System (ANFIS) of Radioactivity Levels in Hazar Lake
In this study, an Adaptive Neuro-Fuzzy Inference System (ANFIS) model is proposed for the determination of alpha radioactivity of Hazar Lake waters and for the prediction of its unknown values. The model parameters of th...