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Radical scavenging mechanism of 1H-benzimidazole-2-yl hydrazones and kinetics with physiologically relevant radicals

2025-12Artigo científico Acesso aberto
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dc.contributor.authorGeorgieva, Miglena
dc.contributor.authorArgirova, Maria
dc.contributor.authorYancheva, Denitsa
dc.contributor.institutionLAQV@REQUIMTE
dc.contributor.institutionDQ - Departamento de Química
dc.contributor.pblElsevier BV
dc.date.accessioned2025-10-21T22:04:11Z
dc.date.available2025-10-21T22:04:11Z
dc.date.issued2025-12
dc.descriptionFunding Information: This research was funded by the National Science Fund of Bulgaria, Contract number KП-06-H73/3. D.Y. is grateful for the financial support of the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, Project No. BG-RRP-2.004-0002, “BiOrgaMCT”. Publisher Copyright: © 2025 The Author(s)
dc.description.abstractA detailed computational study was performed to explain the relationship between the experimentally established radical scavenging ability of 1H-benzimidazol-2-yl hydrazones and their structural properties. Two dihydroxypheyl substituted compounds with high antioxidant activity and one substantially less active dimethoxyphenyl derivative were studied in benzene and water, mimicking the nonpolar and polar biological medium. The possibility for different reaction pathways was evaluated by Gibbs free energies of possible reactions, respective transition states and rate constants with •ОСН3, •OOH and •ОOСН3. It was found that in nonpolar medium, deactivation of free radicals would occur only by HAT mechanism. In water, deactivation of free radicals would proceed mainly by SET after deprotonation. In both solvents, the three compounds are able to deactivate •OOCH3 and stop the propagation of the lipid peroxidation reaction. The calculated overall rate coefficients showed that the 3,4-dihydroxy derivative is the most reactive one against all studied free radicals.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent11
dc.format.extent3440955
dc.identifier.doi10.1016/j.comptc.2025.115491
dc.identifier.issn2210-271X
dc.identifier.otherPURE: 132672472
dc.identifier.otherPURE UUID: f79aa973-6eb8-4899-ba20-ba23027408c9
dc.identifier.otherScopus: 105015863801
dc.identifier.otherWOS: 001575056000001
dc.identifier.otherORCID: /0000-0003-0839-4123/work/194834778
dc.identifier.urihttp://hdl.handle.net/10362/189596
dc.identifier.urlhttps://www.scopus.com/pages/publications/105015863801
dc.identifier.urlhttps://www.webofscience.com/wos/woscc/full-record/WOS:001575056000001
dc.language.isoeng
dc.peerreviewedyes
dc.subjectAntioxidant mechanism
dc.subjectDFT study
dc.subjectHydroxy- or methoxy-substituted 1H-benzimidazole-2-yl hydrazones
dc.subjectRate constants
dc.subjectTautomeric forms
dc.subjectBiochemistry
dc.subjectCondensed Matter Physics
dc.subjectPhysical and Theoretical Chemistry
dc.titleRadical scavenging mechanism of 1H-benzimidazole-2-yl hydrazones and kinetics with physiologically relevant radicalsen
dc.title.subtitleA computational studyen
dc.typejournal article
degois.publication.firstPage1
degois.publication.lastPage11
degois.publication.titleComputational and Theoretical Chemistry
degois.publication.volume1254
dspace.entity.typePublication
rcaap.rightsopenAccess

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