ArticleHeliyon2020
Free radical scavenging mechanism of 1,3,4-oxadiazole derivatives: thermodynamics of O-H and N-H bond cleavage.
Article in Heliyon, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 37 citations in OpenAlex.
- Synthesis, crystal structure and Hirshfeld surface analysis of 3-[5-(4-chloro-phen-yl)-2-sulfanyl-idene-1,3,4-oxa-diazol-3-yl]-3-(4-methyl-phen-yl)-1-(thio-phen-2-yl)propan-1-one.Acta crystallographica. Section E, Crystallographic communications · 2026Article
- Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them.Chemical science · 2025Review
- Synthetic and Natural Radioprotective Agents: Recent Status and their Underlying Mechanism of Action.Current pharmaceutical biotechnology · 2025Review
- Chemical Composition, Antioxidant, and Cytotoxic Activity of Essential Oils in the Above-Ground Parts ofPlants (Basel, Switzerland) · 2024Article
- CoumarinAntioxidants (Basel, Switzerland) · 2023Article
- Novel flurbiprofen clubbed oxadiazole derivatives as potential urease inhibitors and their molecular docking study.RSC advances · 2023Article
- Antioxidant activity of lidocaine, bupivacaine, and ropivacaine in aqueous and lipophilic environments: an experimental and computational study.Frontiers in chemistry · 2023Article
- Research progress on the synthesis and pharmacology of 1,3,4-oxadiazole and 1,2,4-oxadiazole derivatives: a mini review.Journal of enzyme inhibition and medicinal chemistry · 2022Review
- Cytotoxic Activity and Docking Studies of 2-arenoxybenzaldehyde N-acyl Hydrazone and 1,3,4-Oxadiazole Derivatives against Various Cancer Cell Lines.Molecules (Basel, Switzerland) · 2022Article
- Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity.Journal of chemical information and modeling · 2022Review
- Density functional theory studies of the antioxidants-a review.Journal of molecular modeling · 2021Review
- Design, Synthesis, In Silico and In Vitro Studies for New Nitric Oxide-Releasing Indomethacin Derivatives with 1,3,4-oxadiazole-2-thiol Scaffold.International journal of molecular sciences · 2021Article
- Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge.Journal of molecular modeling · 2021Article
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The thermodynamics of free radical scavenge of 1,3,4-oxadiazole derivatives towards oxygen-centred free radicals were investigated by the density functional theory (DFT) method in the gas phase and aqueous solution. Three mechanisms of free radical scavenge namely, hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET) were considered. The antioxidant descriptors that characterize these mechanisms such as, bond dissociation enthalpy (BDE), adiabatic ionization potential (AIP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) were evaluated. The sequence of electron donation as predicted by the HOMO results were in good agreement with the sequence of ETE for the considered molecules at their favoured sites of free radical scavenge. The reaction Gibbs free energy for inactivation of the selected peroxyl radicals, show that 1,3,4-oxadiazole antioxidants are more efficient radical scavengers by HAT and SPLET mechanisms than SET-PT mechanism in vacuum. In aqueous solution, the SET-PT mechanism was observed to be the dominant reaction pathway.
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