Recent advances in the antioxidant activity and mechanisms of chalcone derivatives: A computational review

A Mittal, VK Vashistha, DK Das - Free Radical Research, 2022 - Taylor & Francis
In this review, we have reported the antioxidant mechanisms and structure-antioxidant
activity relationship of several chalcone derivatives, investigated in the recent past, based on …

Why Do Dietary Flavonoids Have a Promising Effect as Enhancers of Anthracyclines? Hydroxyl Substituents, Bioavailability and Biological Activity

A Golonko, AJ Olichwier, R Swislocka… - International Journal of …, 2022 - mdpi.com
Anthracyclines currently play a key role in the treatment of many cancers, but the limiting
factor of their use is the widespread phenomenon of drug resistance and untargeted toxicity …

[HTML][HTML] The mechanistic insights into the role of pH and solvent on antiradical and prooxidant properties of polyphenols—Nine compounds case study

M Spiegel, K Cel, Z Sroka - Food Chemistry, 2023 - Elsevier
Polyphenols are the most widely intake exogenous antioxidants. Their properties prevent
the accumulation of radicals in the body and the development of oxidative stress, a …

[HTML][HTML] Primary and secondary antioxidant properties of scutellarin and scutellarein in water and lipid-like environments: A theoretical investigation

M Spiegel, T Marino, M Prejanò, N Russo - Journal of Molecular Liquids, 2022 - Elsevier
The scavenging capability of scutellarin flavonoid against the OOH radical has been studied,
at Density Functional level of theory, by considering different reaction mechanisms in both …

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 …

Synthesis, characterization, and DFT calculations of a new sulfamethoxazole schiff base and its metal complexes

JI Al-Hawarin, AA Abu-Yamin, AAAA Abu-Saleh… - Materials, 2023 - mdpi.com
A new Schiff base, 4-((1E, 2E)-3-(furan-2-yl) allylidene) amino)-N-(5-methylisoxazol-3-yl)
benzene-sulfonamide (L), was synthesized by thermal condensation of 3-(2-furyl) acrolein …

Theoretical study on the free radical scavenging potency and mechanism of natural coumestans: Roles of substituent, noncovalent interaction and solvent

M Chen, Z Li, G Sun, S Jin, X Hao, C Zhang, L Liu… - Phytochemistry, 2023 - Elsevier
The free radical scavenging potency and mechanisms of seven representative natural
coumestans were systematically evaluated using density functional theory (DFT) approach …

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 …

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 …

[HTML][HTML] Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin

M Spiegel, G Ciardullo, T Marino, N Russo - Frontiers in chemistry, 2023 - frontiersin.org
In the present work, we report a computational study on some important chemical properties
of the flavonoid isorhamnetin, used in traditional medicine in many countries. In the course …