ArticleJournal of molecular modeling2021
Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach.
Article in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed.
- Computational insight into the antioxidant activity of thymol in diverse solvent environments: a DFT approach.Journal of molecular modeling · 2026Article
- The Effect of the Extraction Method on the Content of Bioactive Compounds and the Biological Activity ofMolecules (Basel, Switzerland) · 2025Article
- Antioxidant activity at the molecular level: exploring ways of action and computational tools to investigate them.Chemical science · 2025Review
- Synthesis and evaluation of thiazolyl coumarin drug conjugates as carbonic anhydrase isozyme inhibitors by using integrated invitro and insilico approaches.Scientific reports · 2025Article
- Theoretical study on the influence of OH group position on the free radical scavenging ability of tryptamine derivatives.RSC advances · 2025Article
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- Evaluation of Free Radical Scavenging Ability of Triazole-3-Thiol: A Combination of Experimental and Theoretical Approaches.ACS omega · 2024Article
- Novel isatin-triazole based thiosemicarbazones as potential anticancer agents: synthesis, DFT and molecular docking studies.RSC advances · 2024Article
- Synthesis, kinetic studies andJournal of enzyme inhibition and medicinal chemistry · 2023Article
- Synthesis, DFT and molecular docking of novel (Z)-4-bromo-N-(4-butyl-3 (quinolin-3-yl)thiazol-2(3H)-ylidene)benzamide as elastase inhibitor.BMC chemistry · 2023Article
- Thymoquinone enhances the antioxidant and anticancer activity of Lebanese propolis.World journal of clinical oncology · 2023Article
- Mechanism of the antidiabetic action ofFrontiers in nutrition · 2023Review
- Fisetin and Robinetin antiradical activity under solvent effect: density functional theory study.Journal of molecular modeling · 2022Article
- Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group.Journal of molecular modeling · 2021Article
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3 authors.
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Abstract
Thymoquinone (TQ) is a natural compound present in black cumin which possesses potent antioxidant activity without having any phenolic hydroxyl group which is responsible for antioxidant activity. In the present study, computational calculation based on density functional theory (DFT) was executed to assess systematically the antioxidant behavior of this compound by considering geometrical characteristics, highest occupied molecular orbital - lowest unoccupied molecular orbital (HOMO-LUMO), and molecular electrostatic potential (MEP) surface. Thermochemical parameters correlated to the leading antioxidant mechanisms such as hydrogen atom transfer (HAT), single electron transfer-proton transfer (SETPT), and sequential proton loss electron transfer (SPLET) were studied in gas and water media. In addition, the changes of thermochemical parameters such as free energy change (∆G) and enthalpy change (∆H) were computed for hydrogen abstraction (HA) from TQ to hydroxyl radical in gas and water phases to investigate its free radical scavenging potency. The low and comparable values of bond dissociation enthalpy (BDE), proton dissociation enthalpy (PDE), ionization potential (IP), proton affinity (PA), and electron transfer enthalpy (ETE) revealed the antioxidant activity. The ∆G and ∆H also indicated apposite thermodynamic evidence in favor of antiradical capability of TQ. The attack of the free radical occurred preferentially at 3CH position of the molecule.
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