A Comparative DFT Study on the Antioxidant Activity of some Novel 3‐hydroxypyridine‐4‐one Derivatives

2022 ◽  
Author(s):  
Mehrdad M. Dehkordi ◽  
Mohammad H. Asgarshamsi ◽  
Afshin Fassihi ◽  
Krzysztof Kazimierz Zborowski
Keyword(s):  
Antioxidant Activity ◽  
Dft Study

Effect of solvent on antioxidant activity of Zanthoxylum oxyphyllum Edgew and its DFT study

2021 ◽  
Vol 17 ◽  
Author(s):  
Nilamoni Chelleng ◽  
Moushumi Hazarik ◽  
Amlan J Kalita ◽  
Ankur K Guha ◽  
Chandan Tamuly
Keyword(s):  
Antioxidant Activity ◽  
Free Radicals ◽  
Gallic Acid ◽  
Density Functional ◽  
Antioxidant Activities ◽  
Sinapic Acid ◽  
Reducing Power ◽  
Solvent System ◽  
Dft Study ◽  
Bioactive Molecule

Background: Free radicals can easily damage DNA, proteins, lipids within the tissue. Anti-oxidants from natural sources can diminish the actions of free radicals with no to very few adverse effects. The current study deals with the chemical composition and antioxidant activity from leaves of Zanthoxylum oxyphyllum Edgew. Methods: The antioxidant activities for DPPH, FRAP, ABTS radicals, phosphomolybdate assay, reducing power, and chelating power assay were evaluated in ethanol (ET), methanol (ME), chloroform (CH), ethyl acetate (EA), and petroleum ether (PE) extracts of the leaves. The Density Functional Theory (DFT) study was carried out on major phytochemicals to evaluate the most responsible bioactive molecule responsible for antioxidant activity. Results: It was observed that the ME extract showed the most potent scavenging activities in DPPH, FRAP, ABTS radicals, phosphomolybdate assay, reducing power, and chelating power assay. The phenolic acids and flavonoids like quercetin, gallic acid, sinapic acid, etc were identified. The DFT study was done for major phytochemicals of ME extract to evaluate the most responsible bioactive molecule for antioxidant activity. The Gallic acid has the lowest bond dissociation energy (BDE) 314.9 kcal/mol in gas, 309.2 kcal/mol in methanol respectively along with the highest value of radical stabilization energy (RSE) 29.5 kcal/mol. Conclusion: It revealed that gallic acid is the most responsible antioxidant among the other compounds and ME is the best solvent system for extraction followed by CH.

The Flow of Redox Energy in Quercetin During its Antioxidant Activity in Water - DFT study

2020 ◽  
Vol 159 ◽  
pp. S25
Author(s):  
Zhengwen Li ◽  
Guido Haenen ◽  
Ming Zhang ◽  
Mohamed Moalin ◽  
Lily Vervoort ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Dft Study

scholarly journals Substituent effects on antioxidant activity of monosubstituted indole-3-carbinols: A DFT study

2019 ◽  
Vol 57 (6) ◽  
pp. 728-734
Author(s):  
Vo Van Quan ◽  
Ho Thi Phu ◽  
Pham Thi Thu Thao ◽  
Pham Cam Nam
Keyword(s):  
Antioxidant Activity ◽  
Substituent Effects ◽  
Dft Study

scholarly journals Antioxidant Activity of Hispidin Oligomers from Medicinal Fungi: A DFT Study

Molecules ◽  
2014 ◽  
Vol 19 (3) ◽  
pp. 3489-3507 ◽  
Author(s):  
El Anouar ◽  
Syed Shah ◽  
Normahanim Hassan ◽  
Najoua Moussaoui ◽  
Rohaya Ahmad ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Dft Study ◽  
Medicinal Fungi

DFT study on the antioxidant activity of rosmarinic acid

2005 ◽  
Vol 719 (1-3) ◽  
pp. 177-183 ◽  
Author(s):  
Huai Cao ◽  
Wei-Xian Cheng ◽  
Cong Li ◽  
Xu-Lin Pan ◽  
Xiao-Guang Xie ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Rosmarinic Acid ◽  
Dft Study

Antioxidant activity of some phenolic aldehydes and their diimine derivatives: A DFT study

2015 ◽  
Vol 1060 ◽  
pp. 17-23 ◽  
Author(s):  
Romesh Borgohain ◽  
Ankur Kanti Guha ◽  
Sanjay Pratihar ◽  
Jyotirekha G. Handique
Keyword(s):  
Antioxidant Activity ◽  
Dft Study

Water-induced isomerism of salicylaldehyde and 2-acetylpyridine mono- and bis-(thiocarbohydrazones) improves the antioxidant activity: spectroscopic and DFT study

2019 ◽  
Vol 30 (6) ◽  
pp. 2447-2457 ◽  
Author(s):  
Mohamed H. Assaleh ◽  
Aleksandra R. Božić ◽  
Snežana Bjelogrlić ◽  
Milena Milošević ◽  
Milena Simić ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Dft Study

scholarly journals Investigation of 4-Hydrazinobenzoic Acid Derivatives for Their Antioxidant Activity: In Vitro Screening and DFT Study

ACS Omega ◽  
2021 ◽  
Author(s):  
Hatem A. Abuelizz ◽  
Hanan A. A. Taie ◽  
Ahmed H. Bakheit ◽  
Gamal A. E. Mostafa ◽  
Mohamed Marzouk ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Dft Study ◽  
In Vitro Screening
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