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 …

Design, synthesis, biological evaluation, molecular docking, DFT calculations and in silico ADME analysis of (benz) imidazole-hydrazone derivatives as promising …

IA Khodja, H Boulebd, C Bensouici… - Journal of Molecular …, 2020 - Elsevier
Ten hydrazone derivatives bearing a (benz) imidazole nucleus were designed, synthesized
and evaluated for their antioxidant, antifungal, and anti-acetylcholinesterase activities. All …

Ni (II), Co (II), Fe (III), and Zn (II) mixed ligand complexes of indoline-dione and naphthalene-dione: Synthesis, characterization, thermal, antimicrobial, and molecular …

EM Zayed, GG Mohamed, HA Abd El Salam - Inorganic Chemistry …, 2023 - Elsevier
New mixed ligand complexes with metal ions (Ni (II), Co (II), Zn (II), and Fe (III)) of the type
[ML 1 L 2](where L 1= indoline-2, 3-dione and L 2= naphthalene-1, 2-dione) were …

Synthesis and radical scavenging activity of new phenolic hydrazone/hydrazide derivatives: Experimental and theoretical studies

H Boulebd, Y Zine, IA Khodja, A Mermer… - Journal of Molecular …, 2022 - Elsevier
Hydrazone and hydrazone-hydrazide-based compounds represent important classes of
compounds that continue to attract increasing interest due to their diverse pharmacological …

A detailed DFT-based study of the free radical scavenging activity and mechanism of daphnetin in physiological environments

H Boulebd, IA Khodja - Phytochemistry, 2021 - Elsevier
Daphnetin, a biologically active coumarin derivative found in plants of the genus Daphne, is
a potent antioxidant phenolic compound. The present work describes the mechanisms and …

Radical scavenging behavior of butylated hydroxytoluene against oxygenated free radicals in physiological environments: Insights from DFT calculations

H Boulebd - International Journal of Chemical Kinetics, 2022 - Wiley Online Library
Butylated hydroxytoluene (BHT) is a synthetic antioxidant widely used as a preservative in
foods containing fat, the petroleum industry, and pharmaceuticals. Herein, a systematic …

Modeling the peroxyl radical scavenging behavior of Carnosic acid: Mechanism, kinetics, and effects of physiological environments

H Boulebd - Phytochemistry, 2021 - Elsevier
Carnosic acid (CA), a phenolic diterpene and abietane-type compound, is a potent natural
antioxidant with medical benefits. The present paper elucidates, for the first time, the kinetics …

Are thymol, rosefuran, terpinolene and umbelliferone good scavengers of peroxyl radicals?

H Boulebd - Phytochemistry, 2021 - Elsevier
DFT-based computational calculations have been used to investigate the hydroperoxyl
radical scavenging activity of four essential oil constituents namely thymol (Thy), rosefuran …

Structure-activity relationship of antioxidant prenylated (iso) flavonoid-type compounds: quantum chemistry and molecular docking studies

H Boulebd - Journal of Biomolecular Structure and Dynamics, 2022 - Taylor & Francis
Prenylated (iso) flavonoid-type compounds are a subclass of natural flavonoids that have
been reported to exhibit good antioxidant properties. In the present paper, the structure …

Is cannabidiolic acid an overlooked natural antioxidant? Insights from quantum chemistry calculations

H Boulebd - New Journal of Chemistry, 2022 - pubs.rsc.org
Cannabidiolic acid (CBDA) is one of the most abundant phytocannabinoids found in
cannabis. This compound has demonstrated interesting biological activities, including anti …