Predicting the antioxidant activity of some flavonoids of Arbutus plant: A theoretical approach

Messaadia, L.; Bekkar, Y.; Benamira, M.; Lahmar, H.

doi:10.1016/j.chphi.2020.100007

Cited by 23 publications

(14 citation statements)

References 38 publications

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“…This agrees with the various studies regarding the phytoconstituents present in the Moringa oleifera leaves [37][38][39]. The phenolic compounds capability to scavenge free radicals is associated with their capacity to donate their phenolic hydrogen atom to a free radical [40,41]. Studies by [42,43] stated that flavonoids can stop auto-oxidation by chelating the free radical producing metal ions.…”

Section: Phytochemical Constituents Of the Moringa Oleifera Leaf Extr...supporting

confidence: 89%

Effects of Some Weak Acids and Moringa oleifera Leaf Extract Powder on the Colour of Dried Apple

Arendse¹,

Jideani²

2022

Processes

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This study aimed to find alternatives to sulphite as a preservative for dried fruits. Granny Smith apples were sanitised in a 200 ppm sodium chlorite solution, de-cored, peeled, and cut into slices. The sliced apples were pre-treated/dipped in a water solution containing the three weak acids, namely, ascorbic acid (AA), citric acid (CA), and potassium sorbate (PS) as well as Moringa oleifera leaf extract powder (MOLEP). A screening fractional factorial experiment consisting of five independent variables (AA, CA and PS, time and temperature and MOLEP) constrained at their upper and lower levels (AA: 0.5 to 2.0%, CA: 0.3 to 2.0%, MOLEP: 0.1 to 0.2%, time: 7 to 15 h and temperature: 57 to 70 °C) were evaluated for their effect on the colour of the dried sliced apples. An increase in the concentration of the CA significantly increased the lightness (p = 0.05) and decreased the redness (p = 0.0022) of the dried apple slices. AA and PS did not impact the lightness of the dried sliced apples. A dipping solution of citric acid at 2.0%, Moringa oleifera leaf extract powder at 0.1%, and drying time of 7 h at 70 °C effectively minimized the discolouration of the dried sliced apples.

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Section: Phytochemical Constituents Of the Moringa Oleifera Leaf Extr...supporting

confidence: 89%

Effects of Some Weak Acids and Moringa oleifera Leaf Extract Powder on the Colour of Dried Apple

Arendse¹,

Jideani²

2022

Processes

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“…On the other hand, the value of other parameters, i.e., IP, PDE, and PA, decreased drastically in the aqueous medium compared to their value in the gaseous phase, about twice for IP parameters and several times for the PDE and PA parameters. Compared to the gaseous phase, for the aqueous medium, a slight decrease in the calculated value of the BDE parameter and a several-fold decrease in the calculated values of the IP, PDE, and PA parameters were observed for the hydroxyl groups found in isoflavones [ 10 ], hydroxycoumarin derivatives [ 12 ], chalcones [ 13 ], and flavonoids [ 14 ]. For derivatives with one hydroxyl group in the side chain, the value of the BDE parameter was 94.3 kcal × mol −1 in the case of the FLU side chain (group –OH(1)), while this value was lower and equal to 92.8 kcal × mol −1 in the case of the APh-FLU side chain (group –OH(2) located closer to the three-membered ring).…”

Section: Resultsmentioning

confidence: 99%

Theoretical Study of 2-(Trifluoromethyl)phenothiazine Derivatives with Two Hydroxyl Groups in the Side Chain-DFT and QTAIM Computations

Poła¹,

Palko-Łabuz²,

Środa-Pomianek³

2021

Molecules

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Phenothiazines are known as synthetic antipsychotic drugs that exhibit a wide range of biological effects. Their properties result from the structure and variability of substituents in the heterocyclic system. It is known that different quantum chemical properties have a significant impact on drug behavior in the biological systems. Thus, due to the diversity in the chemical structure of phenothiazines as well as other drugs containing heterocyclic systems, quantum chemical calculations provide valuable methods in predicting their activity. In our study, DFT computations were applied to show some thermochemical parameters (bond dissociation enthalpy—BDE, ionization potential—IP, proton dissociation enthalpy—PDE, proton affinity—PA, and electrontransfer enthalpy—ETE) describing the process of releasing the hydrogen/proton from the hydroxyl group in the side chain of four 2-(trifluoromethyl)phenothiazine (TFMP) derivatives and fluphenazine (FLU). Additional theoretical analysis was carried out based on QTAIM theory. The results allowed theoretical determination of the ability of compounds to scavenge free radicals. In addition, the intramolecular hydrogen bond (H-bond) between the H-atom of the hydroxyl group and the N-atom located in the side chain of the investigated compounds has been identified and characterized.

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“…Reactive species such as cation free radical (RS •+ ) or semiquinone (RS • ) are disassembled by means of electron or hydrogen scavenging. Usually, the single electron transfer (SET) and the hydrogen atom transfer (HAT) are the main antioxidant mechanisms, however there are many other [23]. The ionization potential (IP) was calculated as the energy difference between a neutral molecule (Mol) and its respective cation free radical (1).…”

Section: Methodsmentioning

confidence: 99%

Essential Features for Antioxidant Capacity of Ascorbic Acid (Vitamin C)

Santos

Bragança

Pacheco

et al. 2021

Preprint

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Vitamin C or ascorbic acid is an indispensable micronutrient for human health found principally on citrus species such as lemon and orange fruits, and vegetables. It was involved in the production of proteins such as collagen. Its biochemical mechanism is related to its antioxidant capacity, however its function at the cellular level is still unclear. Several theoretical studies about antioxidant and redox mechanisms for ascorbic acid were suggested, however no derivative was proposed. Thereby, an electronic study of antioxidant capacity for ascorbic acid derivatives was performed using theoretical chemistry at the DFT/ B3LYP/6-311++(2d,2p) level of theory. Simplified derivatives show that enol hydroxyls are more important than any other functional group. The vicinal enolic hydroxyl on β-position are more important for antioxidant capacity of ascorbic than hydroxyl on α-position. According to our molecular modifications, the keto-alkene compound showed the best values when compared to ascorbic acid in some molecular characteristics. New promising structural derivatives related to ascorbic acid can be developed in the future.

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Predicting the antioxidant activity of some flavonoids of Arbutus plant: A theoretical approach

Cited by 23 publications

References 38 publications

Effects of Some Weak Acids and Moringa oleifera Leaf Extract Powder on the Colour of Dried Apple

Effects of Some Weak Acids and Moringa oleifera Leaf Extract Powder on the Colour of Dried Apple

Theoretical Study of 2-(Trifluoromethyl)phenothiazine Derivatives with Two Hydroxyl Groups in the Side Chain-DFT and QTAIM Computations

Essential Features for Antioxidant Capacity of Ascorbic Acid (Vitamin C)

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