Article
Biochemistry & Molecular Biology
Monika Biela, Andrea Kleinova, Erik Klein
Summary: Phenolic acids, including benzoic and cinnamic acid derivatives, and their carboxylate anions, were studied for their thermodynamics in primary antioxidant action. The study found that these substances have potential thermodynamic feasibility in scavenging free radicals, and the demethylation of methyl groups may affect their radical scavenging activity.
Article
Biochemistry & Molecular Biology
Mehrdad M. Dehkordi, Mohammad H. Asgarshamsi, Afshin Fassihi, Krzysztof K. Zborowski
Summary: The current study used density functional theory calculations to investigate the antioxidant activity of kojic acid and 3-hydroxypyridine-4-one derivatives. The results showed that two compounds, HP3 and HP4, exhibited significant antioxidant activity, and the SPLET mechanism was preferred over other mechanisms.
CHEMISTRY & BIODIVERSITY
(2022)
Article
Biochemistry & Molecular Biology
Baris Sezgin, Tahir Tilki, Cigdem Karabacak Atay, Bulent Dede
Summary: In this study, two azo compounds, PAB and PAR, were designed and synthesized for their potential use as antioxidants. Antioxidant activities of these compounds were investigated both experimentally and computationally. The results showed that PAB had better antioxidant activity compared to PAR and BHT. The computational data were in good agreement with the experimental results, confirming their reliability.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Hora Alhosseini Almodarresiyeh, Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, Ekaterina Tarun, Anatoliyi Pyrko, Maksim Khancheuski, Rakesh Kumar
Summary: In this study, two new Acridine Derivatives were synthesized and DFT calculations were performed to investigate their molecular structure and spectral properties in water. The results showed that the chosen computational method can be used to predict other properties of the synthesized molecules. Additionally, the study demonstrated that the new Acridines have good antioxidant properties and may be used for the development of anticancer drugs.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Siham Kitouni, Nadjib Chafai, Salah Chafaa, Noudjoud Houas, Samira Ghedjati, Meriem Djenane
Summary: A Schiff base (I1) and its corresponding alpha-aminophosphonic acid (P1) were synthesized with a simple and rapid preparation method and showed good antioxidant activities. The theoretical study using DFT calculations revealed the preferred mechanism and reaction sites for free radical scavenging. The calculated data were consistent with the experimental results.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Physical
Monika Biela, Andrea Kleinova, Erik Klein
Summary: This study investigated the thermodynamics of SPLET mechanism of isoflavones in aqueous solution, revealing the structural effect on their thermodynamic properties. The findings contribute to understanding the pH-dependent antioxidant action of flavonoids.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Eva Blokker, Willem-Jan van Zeist, Xiaobo Sun, Jordi Poater, J. Martijn van der Schuur, Trevor A. Hamlin, F. Matthias Bickelhaupt
Summary: This study investigates how methyl substituents affect the stability of alkyl radicals and provides evidence that contradicts the existing model. It is found that although the radicals become less stable with increasing substitution, the corresponding C-H bond weakens due to the increased steric congestion in the molecule.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Engineering, Environmental
Yajing Liu, Xinao Li, Qikun Pu, Rui Fu, Zhonghe Wang, Yu Li, Xixi Li
Summary: This study developed a systematic molecular design, screening, and performance evaluation method to design functionally improved, environmentally friendly, and synthesizable aromatic amine alternatives for the first time. The environmental fate and bladder carcinogenicity impacts of the designed alternatives were evaluated, and a high-performing candidate with low environmental impacts and carcinogenicity was identified.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Optics
Naresh Kumar, Anamika Gusain, Jagdeep Kumar, Rajendra Singh, Prasanta Kumar Hota
Summary: The synthesized 2-(p-phenyl substituted styryl)-furans exhibit good antioxidant properties, with a compound showing lower IC50 compared to other substituted compounds. Additionally, compounds with strong electron withdrawing groups do not display antioxidant properties.
JOURNAL OF LUMINESCENCE
(2021)
Article
Chemistry, Multidisciplinary
Laura Berstis, Thomas Elder, Richard Dixon, Michael Crowley, Gregg T. Beckham
Summary: The study suggests that increasing the concentration of flavonoids in lignin may lead to linkage properties conducive to more facile lignin depolymerization, thus improving the efficiency of utilizing lignocellulosic feedstocks in the bioeconomy.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Edina Reizer, Bela Fiser
Summary: The reaction initiation points of the 16 priority polycyclic aromatic hydrocarbons (PAHs) have been determined by calculating the different C-H bond dissociation enthalpy (BDE) values. Six density functional theory methods and four basis sets were applied, and the most feasible combination was selected. Most of the hydrogen atoms are in zig-zag positions, and the BDE and bond length values for the PAHs range between certain values. The initiation points are mostly represented by armchair and peak hydrogens.
ARABIAN JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Ilija Cvijetic, Miljan Bigovic, Petar Ristivojevic, Maja Vitorovic-Todorovic, Mire Zloh, Dusanka Milojkovic-Opsenica
Summary: Using density functional theory (DFT) method, this study found that desdimethyl-octahydro-iso-cohumulone is the most potent antioxidant in beer, with its enolic -OH being the most reactive site for antioxidant activity. The presence of a beta-keto group weakens the HAT potency and affects the antioxidant performance.
STRUCTURAL CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Paulina Bartos, Aniket A. Hande, Anna Pietrzak, Anna Chrostowska, Piotr Kaszynski
Summary: A series of C(10)-substituted derivatives were synthesized using various reactions, and their impact on electronic properties was investigated. The study revealed that increasing the electron donating ability of the substituent lowered the excitation energy, shifted the redox potentials, and increased spin delocalization.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Greta Jacobson, Juan M. M. Marmolejo-Tejada, Martin A. Mosquera
Summary: Density functional theory (DFT) is a convenient method for studying molecular systems and materials. However, it has a charge delocalization problem for dissociation of molecular systems. To solve this, the use of cluster operator from coupled-cluster theory within DFT has been proposed. This study further explores the application of singles cluster operator for molecular ground state calculations and presents two approximate methods: linearized scheme of the quadratic equation and non-self-consistent field calculations. These methods effectively improve the energy and density of the system and are stable.
Article
Physics, Applied
Jiawei Zhang, Fei Yan
Summary: This study investigates the pyrolysis mechanism of PET using DFT, revealing that the C-C bond between two carboxyl groups and the single bond between carboxyl group and carbon atom are the weakest in PET. The energy barriers for releasing CO2 are stable, while those for CO fluctuate. Proposed reaction paths for the formation of cyclic compounds are also discussed.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2021)
