scholarly journals New insights into the competition between antioxidant activities and pro-oxidant risks of rosmarinic acid

RSC Advances ◽  
2022 ◽  
Vol 12 (3) ◽  
pp. 1499-1514
Author(s):  
Dinh Hieu Truong ◽  
Thi Chinh Ngo ◽  
Nguyen Thi Ai Nhung ◽  
Duong Tuan Quang ◽  
Thi Le Anh Nguyen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Rosmarinic Acid ◽  
Density Functional ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Functional Theory

Direct and indirect antioxidant activities of rosmarinic acid (RA) based on HOO˙/CH3OO˙ radical scavenging and Fe(iii)/Fe(ii) ion chelation were theoretically studied using density functional theory at the M05-2X/6-311++G(2df,2p) level of theory.

scholarly journals Radical-Scavenging and UV-Radiation Absorption Activities of Aaptamine Derivatives: DFT and TD-DFT Studies

2021 ◽  
Author(s):  
Thi Hoai Nam Doan ◽  
Thi Le Anh Nguyen ◽  
Nguyen Thi Ai Nhung ◽  
Duong Tuan Quang ◽  
Duy Quang Dao
Keyword(s):  
Density Functional ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Hydrogen Atom Transfer ◽  
Radiation Absorption ◽  
Functional Theory ◽  
Radical Adduct ◽  
Td Dft ◽  
Potential Applications

Antioxidant and UV absorption activities of three aaptamine derivatives including piperidine[3,2-b]demethyl(oxy)aaptamine (C1), 9-amino-2-ethoxy-8-methoxy-3H-benzo[de][1,6]naphthyridine-3-one (C2), and 2-(sec-butyl)-7,8-dimethoxybenzo[de]imidazo[4,5,1-ij][1,6]-naphthyridin-10(9H)-one (C3) were theoretically studied by density functional theory (DFT). Optimized geometries of C1C3 and theirs intrinsic thermochemical properties such as bond dissociation energy, proton affinity, and ionization potential were calculated at DFT/M05-2X/6-311++G(d,p) level of theory in vacuo and in water. The results show that C1C3 exhibited similar potent antioxidant activities, which are comparable to well-known antioxidants such as Trolox or cembrene. The radical scavenging activity of the antioxidants were then investigated by evaluation the Gibbs free energy (ΔrG0) of the reaction between C1C3 and the HOO●/HO● radicals via four mechanisms, including: hydrogen atom transfer (HAT), single electron transfer (SET), proton loss (PL) and radical adduct formation (RAF). Kinetic calculation reveals that HOO● scavenging in water is occurred via HAT mechanism with C1@C19 while RAF is more dominant with C2 and C3. Antioxidant activity of aaptamine derivatives can be classified as C1 > C3 > C2. In addition, all compounds are active in UV-Vis absorption; the excitations of which are determined as π-π* transition. Overall, the results suggest the potential applications of the aaptamines in pharmaceutics and cosmetics, i.e. as sunscreen and antioxidant ingredient<br>

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 Spectroscopic, density functional theory, cytotoxicity and antioxidant activities of Sulfasalazine and Naproxen drugs combination

2021 ◽  
pp. 103190
Author(s):  
Yan Cao ◽  
Afrasyab Khan ◽  
Alireza Soltani ◽  
Vahid Erfani-Moghadam ◽  
Andrew Ng Kay Lup ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Antioxidant Activities ◽  
Functional Theory

CeO2(111) Surface with Oxygen Vacancy for Radical Scavenging: A Density Functional Theory Approach

2020 ◽  
Vol 124 (38) ◽  
pp. 20950-20959
Author(s):  
Robin Lawler ◽  
Jinwon Cho ◽  
Hyung Chul Ham ◽  
Hyunchul Ju ◽  
Seung Woo Lee ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Radical Scavenging ◽  
Theory Approach ◽  
Functional Theory

COMBINED EXPERIMENTAL AND COMPUTATIONAL STUDY OF THE RADICAL SCAVENGING ACTIVITY OF LUTEOLIN

2013 ◽  
Vol 12 (05) ◽  
pp. 1350021 ◽  
Author(s):  
ABDULLAH G. AL-SEHEMI ◽  
AHMAD IRFAN ◽  
SALHA MANA ALJUBIRI ◽  
KAMEL HUSSEIN SHAKER
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Computational Study ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
2D Nmr ◽  
Hydrogen Atom Transfer ◽  
Functional Theory ◽  
Polarized Continuum Model

The luteolin has been extracted from Euphorbia schimperiana then 1H NMR, 13C NMR and 2D NMR spectra were measured. The ground-state geometries have been computed by using density functional theory (DFT) at B3LYP/6-31G* and M06/6-31++G** level of theories. The time dependent density functional theory (TD-DFT) has been applied to compute the absorption spectra with and without solvent. The absorption spectra have been computed in methanol to check the effect of solvent using the polarized continuum model (PCM). On the basis of bond dissociation enthalpy (BDE) and the adiabatic ionization potential (IP), we have explained the antioxidant activity of luteolin and its rotamer/positional isomer. Two mechanisms have been explained for the radical scavenging processes, i.e. hydrogen atom transfer and one-electron transfer.

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