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 …

An overview of the density functional theory on antioxidant bioactivity predictive feasibilities: Insights from natural antioxidant products

LM Shaker, AA Al-Amiery, TK Abed… - Journal of Molecular …, 2023 - Elsevier
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 …

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 …

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 …

Quantum-mechanical characteristics of apigenin: Antiradical, metal chelation and inhibitory properties in physiologically relevant media

M Spiegel, Z Sroka - Fitoterapia, 2023 - Elsevier
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 …

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 …

A density functional theory benchmark on antioxidant-related properties of polyphenols

RA Mendes, VAS da Mata, A Brown… - Physical Chemistry …, 2024 - pubs.rsc.org
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 …

To prevent oxidative stress, what about protoporphyrin IX, biliverdin, and bilirubin?

A Martínez, I López-Rull, JA Fargallo - Antioxidants, 2023 - mdpi.com
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 …

[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● …

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 …