Current trends in computational quantum chemistry studies on antioxidant radical scavenging activity
M Spiegel - Journal of Chemical Information and Modeling, 2022 - ACS Publications
The antioxidative nature of chemicals is now routinely studied using computational quantum
chemistry. Scientists are constantly proposing new approaches to investigate those …
chemistry. Scientists are constantly proposing new approaches to investigate those …
An overview of the density functional theory on antioxidant bioactivity predictive feasibilities: Insights from natural antioxidant products
Antioxidants play a crucial role in protecting biological systems from oxidative stress, which
is implicated in a wide range of diseases. Computational methods have become …
is implicated in a wide range of diseases. Computational methods have become …
Theoretical Insights into the Oxidative Stress-Relieving Properties of Pinocembrin─ An Isolated Flavonoid from Honey and Propolis
M Spiegel - The Journal of Physical Chemistry B, 2023 - ACS Publications
Bee products are a valuable group of substances that have a wide range of applications for
humans. They contain a high level of polyphenolic compounds, which have been shown to …
humans. They contain a high level of polyphenolic compounds, which have been shown to …
Analytical and theoretical studies of antioxidant properties of chosen anthocyanins; a structure-dependent relationships
A Dudek, M Spiegel, P Strugała-Danak… - International Journal of …, 2022 - mdpi.com
The relationship between the structure and the antiradical and antioxidant activities of three
anthocyanidins, namely peonidin, petunidin, and delphinidin, and their glucosides was …
anthocyanidins, namely peonidin, petunidin, and delphinidin, and their glucosides was …
Quantum-mechanical characteristics of apigenin: Antiradical, metal chelation and inhibitory properties in physiologically relevant media
Density functional theory was used to examine the antioxidant activity of apigenin. All
protonated species that are present in a non-negligible population at physiological pH were …
protonated species that are present in a non-negligible population at physiological pH were …
Antioxidant activity of Hibiscetin and Hibiscitrin: insight from DFT, NCI, and QTAIM
C Ragi, K Muraleedharan - Theoretical Chemistry Accounts, 2023 - Springer
The present work focuses on the structural and antioxidant ability of the naturally occurring
flavonol Hibiscetin and its glycoside Hibiscitrin investigated in gas, water, and benzene …
flavonol Hibiscetin and its glycoside Hibiscitrin investigated in gas, water, and benzene …
A density functional theory benchmark on antioxidant-related properties of polyphenols
In this work, we present a density functional theory benchmark on antioxidant-related
properties for a series of six polyphenols that are well-known antioxidants: caffeic acid …
properties for a series of six polyphenols that are well-known antioxidants: caffeic acid …
To prevent oxidative stress, what about protoporphyrin IX, biliverdin, and bilirubin?
The pigments responsible for eggshell color and patterning in birds are protoporphyrin IX
(PP) and biliverdin (BV). Both are involved in the catalytic degradation of the hemo group …
(PP) and biliverdin (BV). Both are involved in the catalytic degradation of the hemo group …
[HTML][HTML] Interference of malvidin and its mono-and di-glucosides on the membrane—Combined in vitro and computational chemistry study
P Strugała-Danak, M Spiegel, K Hurynowicz… - Journal of Functional …, 2022 - Elsevier
The antioxidative and antiradical properties of malvidin (Mv), malvidin 3-O-glucoside (Mv 3-
glc) and malvidin 3, 5-O-diglucoside (Mv 3, 5-diglc) were evaluated by AAPH● and DPPH● …
glc) and malvidin 3, 5-O-diglucoside (Mv 3, 5-diglc) were evaluated by AAPH● and DPPH● …
Antioxidant activates of new carbohydrate based gallate derivatives: A DFT study
S Molaei, AD Tehrani, H Shamlouei - Journal of Molecular Liquids, 2023 - Elsevier
Biocompatibility, biodegradability, low-cost and rich chemistry of carbohydrates is among the
most important features that make them promising materials for biomedical applications …
most important features that make them promising materials for biomedical applications …