On the mechanism of biological activity of hydroquinone derivatives that inhibit tumor cell respiration. A theoretical study

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dc.contributor.authorSoto-Delgado, Jorge
dc.contributor.authorBahamonde-Padilla, Victor
dc.contributor.authorAraya-Maturana, Ramiro
dc.contributor.authorWeiss-Lopez, Boris E.
dc.date.accessioned2025-01-24T00:10:03Z
dc.date.available2025-01-24T00:10:03Z
dc.date.issued2013
dc.description.abstractA simple mechanism to understand the biological activity of a series of hydroquinone derivatives is proposed. To validate this proposition Gibbs free energies of formation of the different species involved were calculated. The calculations were performed using density functional theory (DFT) at B3LYP/6-31++G(2df,p) level of theory, including solvation effect. The results show that two important variables to examine are the equilibrium phenol-phenoxide and the solvation energy of neutral species, since the balance between both variables affects the capability of the molecules to cross membranes. Once the molecule crossed the membrane, the formation of radical species shows a qualitative correlation with the magnitude of IC50 values. This provides a reasonable criterion to search for more efficient anticancer drug. (C) 2013 Elsevier B.V. All rights reserved.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.comptc.2013.03.007
dc.identifier.issn2210-271X
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2013.03.007
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/102007
dc.identifier.wosidWOS:000319102800015
dc.language.isoen
dc.pagina.final101
dc.pagina.inicio97
dc.revistaComputational and theoretical chemistry
dc.rightsacceso restringido
dc.subjectHydroquinone
dc.subjectAntitumoral mechanism
dc.subjectAntitumoral drugs
dc.subjectTumor cell respiration
dc.subjectDFT calculation
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleOn the mechanism of biological activity of hydroquinone derivatives that inhibit tumor cell respiration. A theoretical study
dc.typeartículo
dc.volumen1013
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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