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Computational Aided Acetaminophen – Phthalic Acid Molecularly Imprinted Polymer Design for Analytical Determination of Known and New Developed Recreational Drugs
dc.contributor.author | Paredes Ramos, María | |
dc.contributor.author | Sabín, Alejandra | |
dc.contributor.author | De La Peña García, Jorge | |
dc.contributor.author | Pérez-Sánchez, Horacio | |
dc.contributor.author | López Vilariño, José Manuel | |
dc.contributor.author | Sastre de Vicente, Manuel | |
dc.date.accessioned | 2024-01-11T16:37:19Z | |
dc.date.available | 2024-01-11T16:37:19Z | |
dc.date.issued | 2020-04-21 | |
dc.identifier.citation | Paredes-Ramos, M., Sabín-López, A., Peña-García, J., Pérez-Sánchez, H., López-Vilariño, J.M., Sastre de Vicente, M.E., 2020. Computational aided acetaminophen – phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs. Journal of Molecular Graphics and Modelling 100, 107627. https://doi.org/10.1016/j.jmgm.2020.107627 | es_ES |
dc.identifier.issn | 1093-3263 | |
dc.identifier.uri | http://hdl.handle.net/2183/34836 | |
dc.description | This is a manuscript version of the article. | es_ES |
dc.description.abstract | [Abstract] In recent times, abuse drug consumption rates have been increasing. In addition, authorities have detected a trend in the development of new substances expressly created to avoid legislation. These novel psychoactive substances (NPS) are non-registered formulations, closely chemically related to outlawed ones to maintain the same psychotropic effects while circumventing legal restrictions. This issue arises enormous social, sanitary, and road safety problems since there is no way to detect nor quantify these non-registered substances. The aim of this work is the development of a high selective material able to pre-concentrate and detect NPS. On that account, molecularly imprinted polymers (MIPs) designed with an imprinted cavity that matches the cathinones structural shape were proposed to detect both conventional and new cathinone derived recreational drugs. The increasing number of illicit drug modifications that is being reported requires developing a receptor valid for not only known molecules but also for incoming ones; thus, a virtual procedure must be carried out to take a step forward towards future modifications. Accordingly, a computational MIP design is proposed as the most appropriated method to effectively design this receptor. By means of molecular dynamics and molecular docking, several combinations are studied regarding their pre-polymerization complex stability but also their rebinding capacity against the proposed analytes. Hence, a phthalic acid – acetaminophen MIP is selected as the most well-suited receptor, valid for current and forthcoming cathinone recreational drugs. | es_ES |
dc.description.sponsorship | Authors wish to thank Agencia Estatal de Investigación (AEI, Ministerio de Economía y Competitividad) for the financial support through the research project CTQ2016-80473-P cofinanced with FEDER (UE) programme | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2016-80473-P/ES/EMPLEO DE BIOMASA PARA EL DESARROLLO DE NUEVOS METODOS DE SINTESIS DE NANOPARTICULAS MAGNETICAS RECUBIERTAS CON POLIMEROS DE IMPRESION MOLECULAR (MMIP-NP)/ | es_ES |
dc.relation.uri | https://doi.org/10.1016/j.jmgm.2020.107627 | es_ES |
dc.rights | Atribución-NoComercial-SinDerivadas 4.0 Internacional | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Computational aided design (CAD) | es_ES |
dc.subject | Dynamic simulation | es_ES |
dc.subject | Molecularly imprinted polymer (MIP) | es_ES |
dc.subject | Cathinone | es_ES |
dc.subject | Bath salts | es_ES |
dc.title | Computational Aided Acetaminophen – Phthalic Acid Molecularly Imprinted Polymer Design for Analytical Determination of Known and New Developed Recreational Drugs | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.access | info:eu-repo/semantics/openAccess | es_ES |
UDC.journalTitle | Journal of Molecular Graphics and Modelling | es_ES |
UDC.volume | 100 (2020) | es_ES |
UDC.issue | November | es_ES |
UDC.startPage | 107627 | es_ES |
dc.identifier.doi | 10.1016/j.jmgm.2020.107627 |
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