scholarly journals Synthesis, antioxidant activity, and density functional theory study of catechin derivatives

RSC Advances ◽  
2017 ◽  
Vol 7 (85) ◽  
pp. 54136-54141 ◽  
Author(s):  
Jing Wang ◽  
Han Tang ◽  
Bo Hou ◽  
Pan Zhang ◽  
Qi Wang ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
H Nmr ◽  
C Nmr

Catechin derivatives were synthesized, and their structures were characterized by 1H-NMR, 13C-NMR, and mass spectrometry.

Antioxidant activity of fraxetin and its regeneration in aqueous media. A density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (95) ◽  
pp. 52920-52932 ◽  
Author(s):  
M. E. Medina ◽  
C. Iuga ◽  
J. R. Álvarez-Idaboy
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Density Functional ◽  
Aqueous Media ◽  
Density Functional Theory Study ◽  
Functional Theory

Fraxetin is an excellent and versatile antioxidant in aqueous media. In addition it regenerates, scavenging two radical equivalents per cycle.

Mechanism of the thermal decomposition of tetramethylsilane: a flash pyrolysis vacuum ultraviolet photoionization time-of-flight mass spectrometry and density functional theory study

2018 ◽  
Vol 20 (27) ◽  
pp. 18782-18789 ◽  
Author(s):  
Xinghua Liu ◽  
Jingsong Zhang ◽  
Alexis Vazquez ◽  
Daxi Wang ◽  
Shuyuan Li
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Thermal Decomposition ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Time Of Flight ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Flash Pyrolysis ◽  
Flight Mass Spectrometry

Silene/silyene conversion via 1,2-shift plays an important role in H2 elimination in the process of the thermal decomposition of tetramethylsilane.

Density functional theory study of the structure–antioxidant activity of polyphenolic deoxybenzoins

2014 ◽  
Vol 151 ◽  
pp. 198-206 ◽  
Author(s):  
Yunsheng Xue ◽  
Youguang Zheng ◽  
Lin An ◽  
Yunyan Dou ◽  
Yi Liu
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals SYNTHESIS AND ANTIOXIDANT ACTIVITY OF (E)-3-(3-(4-OXO-4H-CHROMEN-3-YL)ACRYLOYL) 2H-CHROMEN-2-ONE DERIVATIVES

2021 ◽  
Vol 9 (5) ◽  
pp. 367-376
Author(s):  
S. S. Shatokhin ◽  
V. A. Tuskaev ◽  
S. Ch. Gagieva ◽  
D. I. Pozdnyakov ◽  
E. T. Oganesyan
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
In Silico ◽  
Density Functional ◽  
Antiradical Activity ◽  
Functional Theory ◽  
H Nmr ◽  
Pass Online ◽  
Derivatives Of

The aim is based on the results of the in silico prediction, to obtain and characterize a number of (E)-3-(3-(4-oxo-4H-chromen-3-yl)acryloyl)-2H-chromen-2-one derivatives, and also to study their antioxidant activity.Materials and methods. The synthesis of the target compounds was carried out by condensation of substituted 3-formylchromones and 3-acetylcoumarins under the acid catalysis conditions. 1H NMR spectra were recorded on the instruments of Bruker Avance-400 (400 MHz) and Bruker Avance-300 (300 MHz) in the solutions of CDCl3 or DMSO-d6. Mass spectra (ESI) were obtained on a Finnigan LCQ Advantage mass spectrometer (USA). The melting points of the compounds were determined on a PTP (M) instrument. Quantum-chemical calculations were carried out on the basis of a density functional theory using the Gaussian 09 program using the B3LYP/6-311G (d, p) method, as well as using the Way2Drug (PASS Online) online service. The antiradical activity of the compounds was studied by the DPPH test, and the chelating properties were assessed by the o-phenanthroline method.Results. 15 derivatives of (E)-3-(3-(4-oxo-4H-chromen-3-yl)acryloyl)-2H-chromen-2-one have been obtained and characterized. The calculations based on the density functional theory showed that the highest occupied molecular orbital exhibiting electron-donating properties is localized on the propenone fragment, which confirms the likelihood of the manifestation of antiradical properties. According to the prediction of the probable spectrum of the biological activity, the obtained compounds are more likely to exhibit their direct antioxidant activity. According to the results of the in vitro study of the antioxidant activity, it was found out that compounds 1-15 are the most active in relation to the DPPH radical, which confirms the obtained prognostic data.Conclusion. Thus, based on the in silico prediction data, 15 derivatives of (E)-3-(3-(4-oxo-4H-chromen-3-yl)acryloyl)-2H-chromen-2-one have been obtained and characterized, for which the method antioxidant activity has been studied in vitro. It was found out that compounds 1-15 exhibit the antiradical activity to a large extent.

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