Publication
Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection
| dc.contributor.author | Rebelo, Patrícia | |
| dc.contributor.author | Pacheco, João | |
| dc.contributor.author | Voroshylova, Iuliia V. | |
| dc.contributor.author | Seguro, Isabel | |
| dc.contributor.author | Cordeiro, Maria Natália D. S. | |
| dc.contributor.author | Delerue-Matos, Cristina | |
| dc.date.accessioned | 2023-01-30T12:04:37Z | |
| dc.date.available | 2023-01-30T12:04:37Z | |
| dc.date.issued | 2022-05-21 | |
| dc.description.abstract | A novel molecularly imprinted polymer (MIP) has been developed based on a simple and sustainable strategy for the selective determination of citalopram (CTL) using screen-printed carbon electrodes (SPCEs). The MIP layer was prepared by electrochemical in situ polymerization of the 3-amino-4 hydroxybenzoic acid (AHBA) functional monomer and CTL as a template molecule. To simulate the polymerization mixture and predict the most suitable ratio between the template and functional monomer, computational studies, namely molecular dynamics (MD) simulations, were carried out. During the experimental preparation process, essential parameters controlling the performance of the MIP sensor, including CTL:AHBA concentration, number of polymerization cycles, and square wave voltammetry (SWV) frequency were investigated and optimized. The electrochemical characteristics of the prepared MIP sensor were evaluated by both cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) techniques. Based on the optimal conditions, a linear electrochemical response of the sensor was obtained by SWV measurements from 0.1 to 1.25 µmol L−1 with a limit of detection (LOD) of 0.162 µmol L−1 (S/N = 3). Moreover, the MIP sensor revealed excellent CTL selectivity against very close analogues, as well as high imprinting factor of 22. Its applicability in spiked river water samples demonstrated its potential for adequate monitoring of CTL. This sensor offers a facile strategy to achieve portability while expressing a willingness to care for the environment | pt_PT |
| dc.description.sponsorship | Patrícia Rebelo (SFRH/BD/132384/2017) and João Pacheco (SFRH/BPD/101419/2014) are grateful to Fundação para a Ciência e a Tecnologia (FCT) and European Union (EU) for their grants, financed by POPH-QREN-Tipologia 4.1-Formação Avançada, funded by Fundo Social Europeu (FSE) and Ministério da Ciência, Tecnologia e Ensino Superior (MCTES). Isabel Seguro is grateful to the project Farmasense (39957) that was funded by Sistema de Incentivos à Investigação e Desenvolvimento Tecnológico de Portugal 2020, through the Programa Operacional do Norte (NORTE 2020) and the Fundo Europeu de Desenvolvimento Regional (FEDER). This work was further supported by UID/QUI/50006/2020 (LAQV-REQUIMTE) and the project PTDC/QUI-QAN/3899/2021 with funding from FCT/MCTES through national funds. The research was funded also by FCT and BiodivRestore Joint Call 2020–2021-European Union’s Horizon 2020 research and innovation programme under grant agreement No 101003777-BiodivRestore-406/DivRestore/0002/2020-BioReset-“Biodiversity restoration and conservation of inland water ecosystems for environmental and human well-being” | pt_PT |
| dc.description.version | info:eu-repo/semantics/publishedVersion | pt_PT |
| dc.identifier.doi | 10.3390/molecules27103315 | pt_PT |
| dc.identifier.uri | http://hdl.handle.net/10400.22/22001 | |
| dc.language.iso | eng | pt_PT |
| dc.publisher | MDPI | pt_PT |
| dc.relation | UID/QUI/50006/2020 | pt_PT |
| dc.relation | Computer-aided design of molecular imprinted electrochemical sensors for analysis of pharmaceuticals in waters | |
| dc.relation | Construction of point-of-care molecularly imprinted electrochemical devices for cancer biomarkers detection | |
| dc.relation | Promoting & implementing joint programming to reinforce transnational research for the conservation and restoration of degraded ecosystems and their biodiversity, including a focus on aquatic systems | |
| dc.relation.publisherversion | https://www.mdpi.com/1420-3049/27/10/3315 | pt_PT |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | pt_PT |
| dc.subject | Antidepressants | pt_PT |
| dc.subject | Environmental pollution | pt_PT |
| dc.subject | Molecularly imprinted polymer | pt_PT |
| dc.subject | Screen-printed electrode | pt_PT |
| dc.subject | Computational studies | pt_PT |
| dc.title | Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.awardTitle | Computer-aided design of molecular imprinted electrochemical sensors for analysis of pharmaceuticals in waters | |
| oaire.awardTitle | Construction of point-of-care molecularly imprinted electrochemical devices for cancer biomarkers detection | |
| oaire.awardTitle | Promoting & implementing joint programming to reinforce transnational research for the conservation and restoration of degraded ecosystems and their biodiversity, including a focus on aquatic systems | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F132384%2F2017/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT//SFRH%2FBPD%2F101419%2F2014/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/3599-PPCDT/PTDC%2FQUI-QAN%2F3899%2F2021/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/EC/H2020/101003777/EU | |
| oaire.citation.issue | 10 | pt_PT |
| oaire.citation.startPage | 3315 | pt_PT |
| oaire.citation.title | Molecules | pt_PT |
| oaire.citation.volume | 27 | pt_PT |
| oaire.fundingStream | 3599-PPCDT | |
| oaire.fundingStream | H2020 | |
| person.familyName | Rebelo | |
| person.familyName | Pacheco | |
| person.familyName | Mesquita Guimarães Seguro Pereira Soares | |
| person.familyName | Delerue-Matos | |
| person.givenName | Patrícia | |
| person.givenName | João | |
| person.givenName | Maria Isabel | |
| person.givenName | Cristina | |
| person.identifier.ciencia-id | 6112-1293-B25E | |
| person.identifier.ciencia-id | 8D13-F178-F44D | |
| person.identifier.ciencia-id | 591C-F638-0BB2 | |
| person.identifier.ciencia-id | 9A1A-43FB-5C27 | |
| person.identifier.orcid | 0000-0001-5209-668X | |
| person.identifier.orcid | 0000-0001-8366-0490 | |
| person.identifier.orcid | 0000-0001-6854-7262 | |
| person.identifier.orcid | 0000-0002-3924-776X | |
| person.identifier.rid | D-4990-2013 | |
| person.identifier.scopus-author-id | 35519962400 | |
| person.identifier.scopus-author-id | 6603741848 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100008530 | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | European Commission | |
| rcaap.rights | openAccess | pt_PT |
| rcaap.type | article | pt_PT |
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