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dc.contributor.authorYañez, Osvaldo
dc.contributor.authorOsorio, Manuel I.
dc.contributor.authorOsorio, Edison
dc.contributor.authorTiznado, William
dc.contributor.authorRuíz, Lina
dc.contributor.authorGarcía, Camilo
dc.contributor.authorNagles, Orlando
dc.contributor.authorSimirgiotis, Mario J.
dc.contributor.authorCastañeta, Grover
dc.contributor.authorAreche, Carlos
dc.contributor.authorGarcía-Beltrán, Olimpo
dc.date.accessioned2023-02-21T13:48:04Z
dc.date.available2023-02-21T13:48:04Z
dc.date.issued2023-02-25
dc.identifier10.1016/j.cbi.2023.110357
dc.identifier.issn00092797
dc.identifier.urihttps://hdl.handle.net/20.500.12728/10222
dc.description.abstractThe antioxidant activity of nine lichen substances, including methylatrarate (1), methyl haematommate (2), lobaric acid (3), fumarprotocetraric acid (4), sphaerophorin (5), subsphaeric acid (6), diffractaic acid (7), barbatolic acid (8) and salazinic acid (9) has been determined through cyclic voltammetry. The compounds 1–4 presented slopes close to the Nernst constant of 0.059 V, indicating a 2H+/2e− relation between protons and electrons, as long as the compounds 5, 6, 7, 8, and 9 present slopes between 0.037 V and 0.032 V, indicating a 1H+/2e− relation between protons and electrons. These results show a high free radical scavenging activity by means of the release of H+, suggesting an important antioxidant capacity of these molecules. Theoretical calculations of hydrogen bond dissociation enthalpies (BDE), proton affinities (PA), and Proton Transfer (PT) mechanisms, at M06-2x/6-311+G(d,p) level complement the experimental results. Computations support that the best antioxidant activity is obtained for the molecules (3, 4, 5, 6, 7 and 8), that have a carboxylic acid group close to a phenolic hydroxyl group, through hydrogen atomic transfer (HAT) and sequential proton loss electron transfer (SPLET) mechanisms. Additional computations were performed for modelling binding affinity of the lichen substances with CYPs enzymes, mainly CYP1A2, CYP51, and CYP2C9*2 isoforms, showing strong affinity for all the compounds described in this study.es_ES
dc.language.isoenes_ES
dc.publisherElsevier Ireland Ltdes_ES
dc.subjectAntioxidantes_ES
dc.subjectCyclic voltamperogramses_ES
dc.subjectCYPs enzymeses_ES
dc.subjectDFT methodses_ES
dc.subjectLichenic substanceses_ES
dc.subjectNatural productses_ES
dc.titleAntioxidant activity and enzymatic of lichen substances: A study based on cyclic voltammetry and theoreticales_ES
dc.typeArticlees_ES


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