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Modeling of laccase inhibition by formetanate pesticide using theoretical approaches

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dc.contributor.authorMartins, Ana C. V.
dc.contributor.authorRibeiro, Francisco W. P.
dc.contributor.authorZanatta, Geancarlo
dc.contributor.authorFreire, Valder N.
dc.contributor.authorMorais, Simone
dc.contributor.authorLima-Neto, Pedro de
dc.contributor.authorCorreia, Adriana N.
dc.date.accessioned2017-01-11T12:09:28Z
dc.date.embargo2115-06
dc.date.issued2016
dc.description.abstractThe inhibition of laccase enzymatic catalytic activity by formetanate hydrochloride (FMT) was investigated by cyclic voltammetry and by quantum chemical calculations based on density functional theory with a protein fragmentation approach. The cyclic voltammograms were obtained using a biosensor prepared by enzyme immobilization on gold electrodes modified with gold nanoparticles and 4-aminophenol as the target molecule. The decrease in the peak current in the presence of FMT was used to characterize the inhibition process. The calculations identified Asp206 as the most relevant moiety in the interaction of FMT with the laccase enzymatic ligand binding domain. The amino acid residue Cys453 was important, because the Cys453–FMT interaction energy was not affected by the dielectric constant, although it was not a very close residue. This study provides an overview of how FMT inhibits laccase catalytic activity.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.doi10.1016/j.bioelechem.2015.12.004pt_PT
dc.identifier.urihttp://hdl.handle.net/10400.22/9203
dc.language.isoengpt_PT
dc.publisherElsevierpt_PT
dc.relation.ispartofseriesBioelectrochemistry;Vol. 108
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S1567539415300347pt_PT
dc.subjectEnzymatic catalysispt_PT
dc.subjectInhibitionpt_PT
dc.subjectAmino acid residuespt_PT
dc.subjectQuantum chemical calculationspt_PT
dc.subjectDensity functional theorypt_PT
dc.subjectMolecular dockingpt_PT
dc.titleModeling of laccase inhibition by formetanate pesticide using theoretical approachespt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage53pt_PT
oaire.citation.startPage46pt_PT
oaire.citation.titleBioelectrochemistrypt_PT
oaire.citation.volume108pt_PT
person.familyNameMorais
person.givenNameSimone
person.identifier1598822
person.identifier.ciencia-idB111-BBFB-F200
person.identifier.orcid0000-0001-6433-5801
person.identifier.scopus-author-id7007053747
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication7a9c7d63-a6c7-4159-b12d-b049b8c5c8f9
relation.isAuthorOfPublication.latestForDiscovery7a9c7d63-a6c7-4159-b12d-b049b8c5c8f9

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