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 …

In vitro and in silico studies of fluorinated 2, 3‐disubstituted thiazolidinone‐pyrazoles as potential α‐amylase inhibitors and antioxidant agents

D Ganavi, R Ramu, V Kumar, SM Patil… - Archiv der …, 2022 - Wiley Online Library
As part of our effort to identify potent α‐amylase inhibitors, in the present study, a novel
series of fluorinated thiazolidinone‐pyrazole hybrid molecules were prepared by the …

Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations

A Jalezadeh, Z Mirjafary, M Rouhani, H Saeidian - Structural Chemistry, 2022 - Springer
Abstract Calycopetrin (Cal) and xanthomicrol (Xan) are extracted from various plant sources
as polymethoxylated flavones and have extraordinary biological properties. All structural …

Excited-state antioxidant capacity of Flavonoids based on solvent effect: A TD-DFT study

X Tang, Y Zhang, L Wang, C Sun, L Wang… - Journal of Molecular …, 2024 - Elsevier
Antioxidants have caught a widespread attention because of their applications in various
fields such as biomedicine, food additives, cosmetics, and so on, but nevertheless studies …

Microwave‐assisted one‐pot multicomponent synthesis of 2‐(‐4‐oxo‐2‐(1‐(2‐oxo‐2h‐chromen‐3‐yl) ethylidene) hydrazono) thiazolidin‐5‐yl) acetic acid derivatives …

A Varluvothu, K Vaarla, K Vermeire… - Journal of Heterocyclic …, 2022 - Wiley Online Library
A novel series of hydrazonothiazolidinyl acetic acid derivatives were synthesized via a
straightforward microwave irradiated one‐pot multicomponent reaction approach using …

Calculating the Aqueous pKa of Phenols: Predictions for Antioxidants and Cannabinoids

M Walton-Raaby, T Floen, G García-Díez, N Mora-Diez - Antioxidants, 2023 - mdpi.com
We aim to develop a theoretical methodology for the accurate aqueous pKa prediction of
structurally complex phenolic antioxidants and cannabinoids. In this study, five functionals …

Synthesis of novel amides with antiradical capacity from 2-mercaptobenzimidazole and cinnamic acids: Evaluation through donor-acceptor maps and QSAR

OAR Rodríguez, JPM Sánchez, JAV Gamiño… - Journal of Molecular …, 2021 - Elsevier
The structures of thioethers I-III and the new amidic compounds 1 (af)-3 (af) derived from 2-
mercaptobenzimidazole (MBZ) and cinnamic acids were confirmed by NMR and elemental …

Novel antipyrine substituted 4-thiazolidinones: Synthesis, DNA binding and topoisomerase inhibition activities, and in-silico studies

E Bagdatli, S Mesci, T Yildirim - Journal of Molecular Structure, 2024 - Elsevier
In this study, we report the synthesis and characterization of novel 4-thiazolidinones
containing antipyrine (3a-e) derived from the starting compounds of Schiff bases (2a-e). The …

DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin

AD Tamafo Fouegue, H Tedongmo… - Journal of Physical …, 2021 - Wiley Online Library
Daily increase in the number of patients suffering from illnesses due to reactive species has
induced the permanent discovery and study of antioxidant compounds. The structure …

Free radical scavenging activity and mechanisms of amidoalkyl-2-naphthol derivative: a joint experimental and theoretical study

K Boudebbous, N Hamdouni, H Boulebd… - Chemical Papers, 2021 - Springer
Abstract N-((4-Bromophenyl)(2-hydroxynaphthalen-1-yl) methyl) acetamide (BHMA) is a 1-
amidoalkyl-2-naphthol derivative that has been reported to exhibit good …