ArticleJournal of molecular modeling2026
Computational insight into the antioxidant activity of thymol in diverse solvent environments: a DFT approach.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Natural phenolic compounds are a good source of antioxidant. Thymol, a naturally occurring substance containing a phenolic OH group and non-phenolic CHₓ (x = 1, 3) groups, are expectedly reported to possess antioxidant activity. In this study, its antioxidant potential was systematically studied using DFT along with the B3LYP hybrid functional and 6-311G ++ (d,p) basis set in gas and several variable solvent media. The major antioxidant mechanisms (HAT, SPLET, and SETPT) were calculated. Frontier molecular orbitals, energy gap, physico-chemical reactivity descriptors, Fukui functions, MEP surfaces, spin density, and TD-DFT analysis were examined. Furthermore, changes of enthalpy (ΔH) and free energy (ΔG) were calculated from the DFT computed results for scavenging of OH
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