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Chlorhexidine digluconate on chitosan-magnetic iron oxide nanoparticles modified electrode: Electroanalysis and mechanistic insights by computational simulations

2016Journal article Restricted access
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dc.contributor.authorSousa, Camila P.
dc.contributor.authorOliveira, Raissa C. de
dc.contributor.authorFreire, Tiago. M.
dc.contributor.authorFechine, Pierre B.A.
dc.contributor.authorSalvador, Michele A.
dc.contributor.authorHomem-de-Mello, Paula
dc.contributor.authorMorais, Simone
dc.contributor.authorLima-Neto, Pedro de
dc.contributor.authorCorreia, Adriana N.
dc.date.accessioned2017-02-02T14:31:38Z
dc.date.embargo2117
dc.date.issued2016
dc.description.abstractIn this work, an electrochemical sensor based on modification of a glassy carbon electrode (GCE) with magnetic iron oxide nanoparticles (Fe3O4) and chitosan (CS) was developed to quantify chlorhexidine digluconate (CHD), a worldwide used antiseptic. Cyclic voltammetric and electrochemical impedance spectroscopy assays showed that the permeable Fe3O4/CS film on the GCE surface improved the conduc-tivity and facilitated electron transfer. CHD response at GCE/Fe3O4/CS corresponds to an irreversible anodic diffusion-controlled process (at about 1.13 V in 0.04 mol L−1 Britton-Robinson buffer, pH 4.0) involving the transfer of two electrons and an equal number of proton. Quantum mechanics and Monte Carlo simulations were performed to give insights on the CHD oxidation process. The modification with Fe3O4/CS induced alterations in CHD geometry that led to degeneration of the highest occupied molecular orbitals (HOMO and HOMO−1), facilitating the oxidation process because both sides of the molecule contribute to these orbitals. It facilitated also, at least thermodynamically, the first electron lost. The oxidation of CHD probably conducts to the formation of two p-chloroaniline and, possibly, two biguanidine molecules. GCE/Fe3O4/CS exhibited suitable electroanalytical characteristics in terms of sensitivity (8.78 ± 0.58 A mol−1 L), linearity range (2.10 × 10−8–2.09 × 10−7 mol L−1), detection limit (5.7 × 10−9 mol L−1; 0.005 mg kg−1), intra-day repeatability (2.8% RSD), and reproducibility (4.6% RSD). To evaluate the accuracy and applicability of the proposed electroanalytical methodology, two CHD com-mercial formulations were analysed and the attained results were in agreement with those attained by the chromatographic reference method. Overall, the developed GCE/Fe3O4/CS exhibits appropriate performance and relevant advantages for CHD electroanalysis in commercial products.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.doi10.1016/j.snb.2016.08.181pt_PT
dc.identifier.urihttp://hdl.handle.net/10400.22/9491
dc.language.isoengpt_PT
dc.publisherElsevierpt_PT
dc.relation.ispartofseriesSensors and Actuators B: Chemical;Vol. 240
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S0925400516314149pt_PT
dc.subjectChlorhexidinept_PT
dc.subjectMagnetic nanoparticlespt_PT
dc.subjectChitosanpt_PT
dc.subjectComputational simulationspt_PT
dc.subjectPharmaceuticalspt_PT
dc.titleChlorhexidine digluconate on chitosan-magnetic iron oxide nanoparticles modified electrode: Electroanalysis and mechanistic insights by computational simulationspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage425pt_PT
oaire.citation.startPage417pt_PT
oaire.citation.titleSensors and Actuators B: Chemicalpt_PT
oaire.citation.volume240pt_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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