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 …
In vitro and in silico studies of fluorinated 2, 3‐disubstituted thiazolidinone‐pyrazoles as potential α‐amylase inhibitors and antioxidant agents
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 …
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
Abstract Calycopetrin (Cal) and xanthomicrol (Xan) are extracted from various plant sources
as polymethoxylated flavones and have extraordinary biological properties. All structural …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
amidoalkyl-2-naphthol derivative that has been reported to exhibit good …