scholarly journals Comparison of Vitamin C and Its Derivative Antioxidant Activity: Evaluated by Using Density Functional Theory

ACS Omega ◽  
2020 ◽  
Vol 5 (39) ◽  
pp. 25467-25475
Author(s):  
Yuyang Liu ◽  
Chuanqun Liu ◽  
Jianjun Li
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Vitamin C ◽  
Density Functional ◽  
Functional Theory

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

The Theory Investigation for the Antioxidant Activity of Phloretin: A Comparation with Naringenin

2014 ◽  
Vol 513-517 ◽  
pp. 359-362
Author(s):  
Ming Xun Yan ◽  
Jin Dong Gong ◽  
Ping Shen ◽  
Chang Ying Yang
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Density Functional ◽  
Radical Scavenging ◽  
Basis Set ◽  
Hydroxyl Groups ◽  
Bond Dissociation Energies ◽  
Functional Theory ◽  
Dissociation Energies ◽  
Radical Scavenging Properties

Density functional theory (DFT) calculations, based on B3LYP/6-311G (d, p) basis set, were performed to evaluate the OH bond dissociation energies (BDEs) for phloretin, compared with naringenin, in order to assess the contribution of hydroxyl groups at different position to the radical-scavenging properties. It is indicated clearly that A6 OH is determined as the weakest O-H bond, give rise to the smallest BDE, 73.98 kcal/mol. BDE of B4 OH decreases 2.5 kcal/mol in benzene, very close to that of A6OH, indicated that B4 OH group is also mainly contributed to the reaction with free radicals, especially in non-polar environments.

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.

Ab initio and density functional theory studies for the explanation of the antioxidant activity of certain phenolic acids

Lipids ◽  
2001 ◽  
Vol 36 (2) ◽  
pp. 181-191 ◽  
Author(s):  
Evangelos G. Bakalbassis ◽  
Argero Chatzopoulou ◽  
Vasilios S. Melissas ◽  
Maria Tsimidou ◽  
Matina Tsolaki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Ab Initio ◽  
Phenolic Acids ◽  
Density Functional ◽  
Functional Theory

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.

scholarly journals Density functional theory (DFT) study of C7 Si5 Ge3 cluster as a novel material for vitamin C nano carrier

2011 ◽  
Vol 5 (23) ◽  
pp. 3870-3879
Author(s):  
Monajjemi M ◽  
Ardalan T ◽  
Seyed Hosseini Ghaheh H ◽  
Mollaamin F
Keyword(s):  
Density Functional Theory ◽  
Vitamin C ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Novel Material

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.

scholarly journals Antioxidant Potential of Novel Designed Phenolic Derivatives: Computational Insights

2020 ◽  
Vol 14 (4) ◽  
pp. 448-454
Author(s):  
Dinesh R. Pandithavidana ◽  
◽  
Kushani S. K. Hewage ◽  
Keyword(s):  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Phenolic Compounds ◽  
Electron Donor ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Antioxidant Action ◽  
Functional Theory ◽  
Primary Antioxidant ◽  
Phenolic Derivatives

Density functional theory calculations were applied for designed phenolic antioxidant derivatives. The reaction enthalpies related to various mechanisms of primary antioxidant action were deliberated in detail. How antioxidant activity of designed phenolic compounds has been perturbed by electron donor and withdrawing substituents present at ortho, meta and para positions, allylic conjugation and the dimerization effect were computed.

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