ArticleFrontiers in chemistry2024
Theoretical study of the antioxidant mechanism and structure-activity relationships of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives: a computational approach.
Article in Frontiers in chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed.
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- Phytochemical Assessment, Evaluation of Antioxidant and Antibacterial Properties, and Molecular Docking to Elucidate the Regulation of Bacterial Biofilm Formation in an Herbal Formulation for the Treatment of Abscesses.International journal of molecular sciences · 2026Article
- Towards the Development of Effective Antioxidants-The Molecular Structure and Properties-Part 2.Molecules (Basel, Switzerland) · 2026Review
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- Facile Synthesis of Non-Proteinogenic Sulfur-Containing Cyclic Dipeptides and Their Structure-Antioxidant Activity Relationship.Chemistry, an Asian journal · 2026Article
- Novel 1,2,4-Triazole-Thiopyrimidine Hybrids as COX-2 Inhibitors: Synthesis, ADME Profiling, Antioxidant Activity, and Molecular Docking.BioMed research international · 2026Article
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- Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them.Chemical science · 2025Review
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7 authors.
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Abstract
A theoretical thermodynamic study was conducted to investigate the antioxidant activity and mechanism of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives (OTP) using a Density Functional Theory (DFT) approach. The study assessed how solvent environments influence the antioxidant properties of these derivatives. With the increasing prevalence of diseases linked to oxidative stress, such as cancer and cardiovascular diseases, antioxidants are crucial in mitigating the damage caused by free radicals. Previous research has demonstrated the remarkable scavenging abilities of 1,3,4-oxadiazole derivatives, prompting this investigation into their potential using computational methods. DFT calculations were employed to analyze key parameters, including bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), and electron transfer enthalpy (ETE), to delineate the antioxidant mechanisms of these compounds. Our findings indicate that specific electron-donating groups such as amine on the phenyl rings significantly enhance the antioxidant activities of these derivatives. The study also integrates global and local reactivity descriptors, such as Fukui functions and HOMO-LUMO energies, to predict the stability and reactivity of these molecules, providing insights into their potential as effective synthetic antioxidants in pharmaceutical applications.
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