SAR and QSAR of the antioxidant activity of flavonoids

D Amic, D Davidovic-Amic, D Beslo… - Current medicinal …, 2007 - ingentaconnect.com
Flavonoids are a group of naturally occurring phytochemicals abundantly present in fruits,
vegetables, and beverages such as wine and tea. In the past two decades, flavonoids have …

Radical scavenging mechanisms of phenolic compounds: A quantitative structure-property relationship (QSPR) study

M Platzer, S Kiese, T Tybussek, T Herfellner… - Frontiers in …, 2022 - frontiersin.org
Due to their antioxidant properties, secondary plant metabolites can scavenge free radicals
such as reactive oxygen species and protect foods from oxidation processes. Our aim was to …

Computational studies of free radical-scavenging properties of phenolic compounds

P Alov, I Tsakovska, I Pajeva - Current topics in medicinal …, 2015 - ingentaconnect.com
For more than half a century free radical-induced alterations at cellular and organ levels
have been investigated as a probable underlying mechanism of a number of adverse health …

Antioxidant activity of selected phenolic acids–ferric reducing antioxidant power assay and QSAR analysis of the structural features

M Spiegel, K Kapusta, W Kołodziejczyk, J Saloni… - Molecules, 2020 - mdpi.com
Phenolic acids are naturally occurring compounds that are known for their antioxidant and
antiradical activity. We present experimental and theoretical studies on the antioxidant …

Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2 …

P Manjusha, JC Prasana, S Muthu… - Computational Biology and …, 2020 - Elsevier
(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole (1EMI) C 8 H 13 N 3 O 4 S also known as
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …

Antioxidant and pro-oxidant effects of polyphenolic compounds and structure-activity relationship evidence

EG Yordi, EM Pérez, MJ Matos… - Nutrition, well-being and …, 2012 - books.google.com
Polyphenolic compounds are bioactive substances widely distributed in the vegetable
kingdom. They act as natural antioxidants and their presence contributes to the color, flavor …

Flavones' and flavonols' antiradical structure–activity relationship—A quantum chemical study

M Spiegel, T Andruniów, Z Sroka - Antioxidants, 2020 - mdpi.com
Flavonoids are known for their antiradical capacity, and this ability is strongly structure-
dependent. In this research, the activity of flavones and flavonols in a water solvent was …

Polyphenolic phytochemicals in cancer prevention and therapy: bioavailability versus bioefficacy

JM Estrela, S Mena, E Obrador… - Journal of medicinal …, 2017 - ACS Publications
Natural polyphenols are organic chemicals which contain phenol units in their structures.
They show antitumor properties. However, a key problem is their short half-life and low …

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

CS Abraham, S Muthu, JC Prasana… - … Acta Part A: Molecular …, 2019 - Elsevier
[N-(carboxymethyl) anilino] acetic acid (PIDAA) molecule has been spectroscopically
characterized and computationally investigated for its fundamental reactive properties by a …

Improved quantitative structure–activity relationship models to predict antioxidant activity of flavonoids in chemical, enzymatic, and cellular systems

AI Khlebnikov, IA Schepetkin, NG Domina… - Bioorganic & medicinal …, 2007 - Elsevier
Quantitative structure–activity relationship (QSAR) models are useful in understanding how
chemical structure relates to the biological activity of natural and synthetic chemicals and for …