Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.comptc.2021.113378 http://hdl.handle.net/11449/229236 |
Resumo: | Non-pharmaceutical fentanyls (NPFs) are synthetic substances analogous to fentanyl that have not been approved for medical use. Their clandestine synthesis involves chemical modification of an existing drug, which may cause unpredictable pharmacological effects. New structures are emerging rapidly, and there is a lack of information for characterization. It makes their chemical identification difficult. In this scenario, in silico methods have become an alternative to study these systems. Here, we have applied factorial design to decide the best conditions to perform quantum calculations to obtain the infrared spectra of 46 seized NPFs. A multivariate classification was used to establish the main spectral characteristics of these substances. Similarities between theoretical and experimental spectra were determined through vibrational frequencies comparison, Kullback-Leibler divergence, and SIMCA evaluation. The in silico methods provided valuable information about illegal substances and proved helpful in predict the spectroscopic properties of new fentanyl analogous drugs. |
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Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methodsDFTFactorial designFentanylMultivariate analysisNon-pharmaceutical fentanyls (NPFs) are synthetic substances analogous to fentanyl that have not been approved for medical use. Their clandestine synthesis involves chemical modification of an existing drug, which may cause unpredictable pharmacological effects. New structures are emerging rapidly, and there is a lack of information for characterization. It makes their chemical identification difficult. In this scenario, in silico methods have become an alternative to study these systems. Here, we have applied factorial design to decide the best conditions to perform quantum calculations to obtain the infrared spectra of 46 seized NPFs. A multivariate classification was used to establish the main spectral characteristics of these substances. Similarities between theoretical and experimental spectra were determined through vibrational frequencies comparison, Kullback-Leibler divergence, and SIMCA evaluation. The in silico methods provided valuable information about illegal substances and proved helpful in predict the spectroscopic properties of new fentanyl analogous drugs.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Departamento de Química Faculdade de Filosofia Ciências e Letras de Ribeirão Preto Universidade de São PauloInstituto Nacional de Ciência e Tecnologia Forense (INCT Forense) – Departamento de Química Faculdade de Filosofia Ciências e Letras de Ribeirão Preto Universidade de São PauloDepartmento de Física Instituto de Biociências Letras e Ciências Exatas Universidade Estadual Paulista (UNESP)Departmento de Física Instituto de Biociências Letras e Ciências Exatas Universidade Estadual Paulista (UNESP)FAPESP: 2016/19766-1FAPESP: 2019/22540-3CNPq: 310017/2020-3CNPq: 465450/2014-8Universidade de São Paulo (USP)Universidade Estadual Paulista (UNESP)Sinhorini, Luiz F.C.Rodrigues, Caio H.P.Leite, Vitor B.P. [UNESP]Bruni, Aline T.2022-04-29T08:31:22Z2022-04-29T08:31:22Z2021-10-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.comptc.2021.113378Computational and Theoretical Chemistry, v. 1204.2210-271Xhttp://hdl.handle.net/11449/22923610.1016/j.comptc.2021.1133782-s2.0-85111582902Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComputational and Theoretical Chemistryinfo:eu-repo/semantics/openAccess2022-04-29T08:31:22Zoai:repositorio.unesp.br:11449/229236Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T17:53:06.605986Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods |
title |
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods |
spellingShingle |
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods Sinhorini, Luiz F.C. DFT Factorial design Fentanyl Multivariate analysis |
title_short |
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods |
title_full |
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods |
title_fullStr |
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods |
title_full_unstemmed |
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods |
title_sort |
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods |
author |
Sinhorini, Luiz F.C. |
author_facet |
Sinhorini, Luiz F.C. Rodrigues, Caio H.P. Leite, Vitor B.P. [UNESP] Bruni, Aline T. |
author_role |
author |
author2 |
Rodrigues, Caio H.P. Leite, Vitor B.P. [UNESP] Bruni, Aline T. |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Universidade de São Paulo (USP) Universidade Estadual Paulista (UNESP) |
dc.contributor.author.fl_str_mv |
Sinhorini, Luiz F.C. Rodrigues, Caio H.P. Leite, Vitor B.P. [UNESP] Bruni, Aline T. |
dc.subject.por.fl_str_mv |
DFT Factorial design Fentanyl Multivariate analysis |
topic |
DFT Factorial design Fentanyl Multivariate analysis |
description |
Non-pharmaceutical fentanyls (NPFs) are synthetic substances analogous to fentanyl that have not been approved for medical use. Their clandestine synthesis involves chemical modification of an existing drug, which may cause unpredictable pharmacological effects. New structures are emerging rapidly, and there is a lack of information for characterization. It makes their chemical identification difficult. In this scenario, in silico methods have become an alternative to study these systems. Here, we have applied factorial design to decide the best conditions to perform quantum calculations to obtain the infrared spectra of 46 seized NPFs. A multivariate classification was used to establish the main spectral characteristics of these substances. Similarities between theoretical and experimental spectra were determined through vibrational frequencies comparison, Kullback-Leibler divergence, and SIMCA evaluation. The in silico methods provided valuable information about illegal substances and proved helpful in predict the spectroscopic properties of new fentanyl analogous drugs. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-10-01 2022-04-29T08:31:22Z 2022-04-29T08:31:22Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.comptc.2021.113378 Computational and Theoretical Chemistry, v. 1204. 2210-271X http://hdl.handle.net/11449/229236 10.1016/j.comptc.2021.113378 2-s2.0-85111582902 |
url |
http://dx.doi.org/10.1016/j.comptc.2021.113378 http://hdl.handle.net/11449/229236 |
identifier_str_mv |
Computational and Theoretical Chemistry, v. 1204. 2210-271X 10.1016/j.comptc.2021.113378 2-s2.0-85111582902 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Computational and Theoretical Chemistry |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808128870497386496 |