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Molecular docking studies of ortho-substituted phenols to tyrosinase helps discern if a molecule can be an enzyme substrate

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dc.contributor.authorGarcia-Molina, Pablo
dc.contributor.authorGarcia-Canovas, Francisco
dc.contributor.authorGarcia-Molina, Francisco
dc.contributor.authorMontenegro Arce, María Fernanda
dc.contributor.authorRodríguez López, José Neptuno
dc.contributor.authorTudela Serrano, José
dc.contributor.departmentBioquímica y Biología Molecuar A
dc.date.accessioned2025-04-28T08:11:17Z
dc.date.available2025-04-28T08:11:17Z
dc.date.created2024-05-20
dc.date.issued2024-06-23
dc.description.abstractPhenolic compounds with a position ortho to the free phenolic hydroxyl group occupied can be tyrosinase substrates. However, ortho-substituted compounds are usually described as inhibitors. The mechanism of action of tyrosinase on monophenols is complex, and if they are ortho-substituted, it is more complicated. It can be shown that many of these molecules can become substrates of the enzyme in the presence of catalytic o-diphenol, MBTH, or in the presence of hydrogen peroxide. Docking studies can help discern whether a molecule can behave as a substrate or inhibitor of the enzyme. Specifically, phenols such as thymol, carvacrol, guaiacol, eugenol, isoeugenol, and ferulic acid are substrates of tyrosinase, and docking simulations to the active center of the enzyme predict this since the distance of the peroxide oxygen from the oxy-tyrosinase form to the ortho position of the phenolic hydroxyl is adequate for the electrophilic attack reaction that gives rise to hydroxylation occurring.es
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dc.formatotheres
dc.format.extent20es
dc.identifier.doihttps://doi.org/10.3390/ijms25136891
dc.identifier.eisbnInternational Journal of Molecular Sciences 2024, 25, 6891. ISSN 1661-6596es
dc.identifier.issn1661-6596
dc.identifier.urihttp://hdl.handle.net/10201/153521
dc.languageenges
dc.publisherMDPIes
dc.relationFundacion Seneca, Region of Murcia, Spain, FS-RM 20809/PI/18es
dc.relation.isrequiredbyhttp://hdl.handle.net/10201/153502
dc.relation.publisherversionhttps://www.mdpi.com/1422-0067/25/13/6891es
dc.rightsinfo:eu-repo/semantics/openAccesses
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectTyrosinasees
dc.subjectSubstrateses
dc.subjectInhibitorses
dc.subjectOrtho-substituted phenolses
dc.subjectMolecular dockinges
dc.subject.otherCDU::5 - Ciencias puras y naturales::57 - Biología::577 - Bioquímica. Biología molecular. Biofísicaes
dc.titleMolecular docking studies of ortho-substituted phenols to tyrosinase helps discern if a molecule can be an enzyme substratees
dc.typeinfo:eu-repo/semantics/datasetes
dspace.entity.typePublicationes
relation.isAuthorOfPublication2d4e44e6-9dda-4146-8aef-fe0c6b5a8b8f
relation.isAuthorOfPublication36d7ac7e-b9a7-477c-8f7e-f03d4cc834c1
relation.isAuthorOfPublication6891518d-b228-485b-a2ad-6db32b6c4e9f
relation.isAuthorOfPublication.latestForDiscovery2d4e44e6-9dda-4146-8aef-fe0c6b5a8b8f
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