☆ 4.7 Article

Antioxidant activates of new carbohydrate based gallate derivatives: A DFT study

JOURNAL OF MOLECULAR LIQUIDS (2023)

Related references

Note: Only part of the references are listed.

Article Biochemistry & Molecular Biology

Comparative in vitro and DFT antioxidant studies of phenolic group substituted pyridine-based azo derivatives

Baris Sezgin et al.

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)

Add to Collection

Article Chemistry, Physical

Molecular modeling and antioxidant activity of newly synthesized 3-hydroxy-2-substituted-thiophene derivatives

Sraa Abu-Melha

Summary: This study describes a facile synthesis method for 3-hydroxy-4-(4-hydroxyphenylazo)thiophenes with various functional groups and their acetylated products. The synthesized compounds were characterized by IR, H-1 NMR, and mass spectroscopic analyses. The synthesized compounds exhibited significant antioxidant activities.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Add to Collection

Article Chemistry, Physical

Synthesis, characterization, DFT study and antioxidant activity of (2-hydroxynaphthalen-1-yl) methyl 2-hydroxyphenyl amino phosphonic acid

Noudjoud Houas et al.

Summary: The new molecule HMHP showed stronger antioxidant activity compared to HIN in most tests, particularly demonstrating better performance in the DPPH test. Theoretical calculations using DFT and FT-IR were in line with experimental results, confirming the effectiveness of the synthesized compounds as antioxidants.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Add to Collection

Article Biochemistry & Molecular Biology

Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates-a DFT approach of DPPH test

Jose Roberval Candido Junior et al.

Summary: This study investigated the antioxidant potential of acetylated and nitrated eugenol derivatives and the mechanism of hydrogen atomic transfer (HAT) using density functional theory (DFT). The results showed that antioxidants require two steps of hydrogen atomic transfer to react with DPPH, and eugenol and nitro-derivative exhibited antioxidant properties in the DPPH assay.

JOURNAL OF MOLECULAR MODELING (2022)

Add to Collection

Article Chemistry, Multidisciplinary

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

Arjang Jalezadeh et al.

Summary: Calycopetrin and xanthomicrol, extracted from plants, are polymethoxylated flavones with extraordinary biological properties. Their structural, electronic, and spectral data were obtained using computational methods and their antioxidant properties and reactivity with oxygen radicals were evaluated.

STRUCTURAL CHEMISTRY (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Structure-antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds

Shuhei Sakurai et al.

Summary: This study used the semi-empirical molecular orbital method PM7 to calculate the thermodynamic properties associated with ORAC, and applied clusterwise linear regression analysis to group antioxidants based on their structure. By analyzing the data, the trend in hydrophilic ORAC values was determined based on the presence or absence of oxygen functional groups in the ortho position of phenol. Further research is needed to predict the ORAC of other antioxidants using indicators other than bond dissociation enthalpy.

STRUCTURAL CHEMISTRY (2022)

Add to Collection

Article Chemistry, Physical

Theoretical insight into mechanism of antioxidant capacity of atorvastatin and its o-hydroxy and p-hydroxy metabolites, using DFT methods

Luisa Duque et al.

Summary: In this study, quantum chemical calculations were used to describe the molecular properties and clarify the antioxidant mechanism of Atorvastatin and its metabolites. The results suggest that Atorvastatin and its metabolites have favorable antioxidant abilities, mainly through sequential proton loss electron transfer (SPLET).

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Antioxidant properties of butylated phenol with oxadiazole and hydrazone moiety at ortho position supported by DFT study

Raied M. Shakira et al.

Summary: Two series of 1,3,4-oxadiazole derivatives were synthesized and their antioxidant properties were evaluated. Compound 3 showed significant antioxidant activity, while its alkyl derivatives exhibited decreased antioxidant activity. The preferential antioxidant mechanism of the reactive antioxidant molecules prepared from compound 3 was investigated and compounds 4c and 6d were found to have the highest reactivity. The nature and position of the substituents have a significant impact on the derivatives' antioxidant capabilities.

RSC ADVANCES (2022)

Add to Collection

Article Chemistry, Applied

Antioxidant studies by hydrodynamic voltammetry and DFT, quantitative analyses by HPLC-DAD of clovamide, a natural phenolic compound found in Theobroma Cacao L. beans

Naike Ye et al.

Summary: Clovamide is a potent antioxidant found in cocoa beans, with its concentration positively correlated to the overall antioxidant activities of beans. Roasting reduces its antioxidant activity, but subsequent refining steps recover clovamide concentration. Studies show clovamide is a powerful oxygen radical scavenger.

FOOD CHEMISTRY (2021)

Add to Collection

Article Chemistry, Physical

Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations

Goncagul Serdaroglu et al.

Summary: Various carbazole derivatives were synthesized and characterized, revealing the preferential intermolecular interactions of one compound, the factors contributing to the reduction of stabilization energy, and the highest binding affinity with a human enzyme. Antioxidant properties were also studied, indicating the potential of a specific compound. Additionally, molecular docking calculations were performed on enzymes to further understand the interactions of the synthesized compounds.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Add to Collection

Article Biochemistry & Molecular Biology

A Statistically Supported Antioxidant Activity DFT Benchmark-The Effects of Hartree-Fock Exchange and Basis Set Selection on Accuracy and Resources Uptake

Maciej Spiegel et al.

Summary: This study aims to identify the optimal level of theory for computational chemistry research on polyphenolic compounds, exploring different combinations of DFT functionals and basis sets to find the best fit. The research also evaluates the application of Janak's theorem in vertical ionization potential and electron affinity, and analyzes the factors influencing the properties through linear regression models.

MOLECULES (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Original Bio-Based Antioxidant Poly(meth)acrylate from Gallic AcidBased Monomers

Ali Khalil et al.

Summary: This study presents a multistep synthesis of novel (meth)acrylate monomers based on gallic acid (GA) and the production of bio-based polymers with antioxidant properties. Through photo-mediated RAFT polymerization with evaluation of two trithiocarbonate-type chain transfer agents (CTAs), protected GA-based polymers were synthesized and deprotected to yield polymeric chains with free gallic acid moiety for antioxidant activity. The research demonstrates the potential of these free GA-based polymers through DPPH free radical scavenging and inhibition of methyl linoleate oxidation.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2021)

Add to Collection

Article Polymer Science

New cyclodextrin-based supramolecular nanocapsule for codelivery of curcumin and gallic acid

Zhaleh Omrani et al.

POLYMER BULLETIN (2020)

Add to Collection

Article Biochemistry & Molecular Biology

Facile synthesis and characterizations of antibacterial and antioxidant of chitosan monoterpene nanoparticles and their applications in preserving minced meat

Mohamed E. Badawy et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Density Functional Theory Studies on the Antioxidant Mechanism and Electronic Properties of Some Bioactive Marine Meroterpenoids: Sargahydroquionic Acid and Sargachromanol

Maryam Farrokhnia

ACS OMEGA (2020)

Add to Collection

Review Chemistry, Medicinal

Recent developments of gallic acid derivatives and their hybrids in medicinal chemistry: A review

Nourah A. Al Zahrani et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)

Add to Collection

Review Biochemistry & Molecular Biology

Macrocycles and Supramolecules as Antioxidants: Excellent Scaffolds for Development of Potential Therapeutic Agents

Jung-Seop Lee et al.

ANTIOXIDANTS (2020)

Add to Collection

Article Multidisciplinary Sciences

Accurate conventional and microwave-assisted synthesis of galloyl hydrazide

Amgad M. Rabie

METHODSX (2020)

Add to Collection

Article Chemistry, Applied

Fabrication of gallic acid loaded Hydroxypropyl methylcellulose nanofibers by electrospinning technique as active packaging material

Ayca Aydogdu et al.

CARBOHYDRATE POLYMERS (2019)

Add to Collection

Article Chemistry, Applied

Effect of grafting method on the physical property and antioxidant potential of chitosan film functionalized with gallic acid

Xin Zhang et al.

FOOD HYDROCOLLOIDS (2019)

Add to Collection

Review Biochemistry & Molecular Biology

Antioxidants of Natural Plant Origins: From Sources to Food Industry Applications

Sofia C. Lourenco et al.

MOLECULES (2019)

Add to Collection

Article Biochemistry & Molecular Biology

Silibinin phosphodiester glyco-conjugates: Synthesis, redox behaviour and biological investigations

Valeria Romanucci et al.

BIOORGANIC CHEMISTRY (2018)

Add to Collection

Review Food Science & Technology

Antioxidant and Antimicrobial Activities of (-)-Epigallocatechin-3-gallate (EGCG) and its Potential to Preserve the Quality and Safety of Foods

Mehdi Nikoo et al.

COMPREHENSIVE REVIEWS IN FOOD SCIENCE AND FOOD SAFETY (2018)

Add to Collection

Article Optics

Effectual binding of gallic acid with p-sulfonatocalix[4]arene: An experimental and theoretical interpretation

Chokalingam Saravanan et al.

JOURNAL OF LUMINESCENCE (2018)

Add to Collection

Article Chemistry, Medicinal

Comparative Antioxidant Activity and Structural Feature of Protocatechuic Acid and Phenolic Acid Derivatives by DPPH and Intracellular ROS

Woong Kim et al.

LETTERS IN DRUG DESIGN & DISCOVERY (2018)

Add to Collection

Review Food Science & Technology

Bioactive peptides as natural antioxidants in food products - A review

Jose M. Lorenzo et al.

TRENDS IN FOOD SCIENCE & TECHNOLOGY (2018)

Add to Collection

Article Food Science & Technology

Binary combinations of natural phenolic compounds with gallic acid or with its alkyl esters: an approach to understand the antioxidant interactions

Javier Rua et al.

EUROPEAN FOOD RESEARCH AND TECHNOLOGY (2017)

Add to Collection

Article Chemistry, Applied

A comparative study between natural and synthetic antioxidants: Evaluation of their performance after incorporation into biscuits

Cristina Caleja et al.

FOOD CHEMISTRY (2017)

Add to Collection

Article Biochemistry & Molecular Biology

Microwave assisted modification of cellulose by gallic acid and its application for removal of aluminium from real samples

W. I. Mortada et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Effect of donor and acceptor groups on radical scavenging activity of phenol by density functional theory

Abdullah G. Al-Sehemi et al.

ARABIAN JOURNAL OF CHEMISTRY (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Gallic acid: thermodynamics of the homolytic and heterolytic phenolic O-H bonds splitting-off

Peter Skorna et al.

ACTA CHIMICA SLOVACA (2016)

Add to Collection

Article Chemistry, Physical

Thermodynamical aspect of radical scavenging activity of alizarin and alizarin red S. Theoretical comparative study

Svetlana Jeremic et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)

Add to Collection

Article Chemistry, Multidisciplinary

cclib: A library for package-independent computational chemistry algorithms

Noel M. O'Boyle et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Add to Collection

Article Chemistry, Multidisciplinary

Synthetic gallic acid derivatives as models for a comprehensive study of antioxidant activity

F Belin et al.

HELVETICA CHIMICA ACTA (2003)

Add to Collection

© Peeref 2019-2024. All rights reserved.