In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]

Detalhes bibliográficos
Autor(a) principal: Pinheiro, Renata Batista dos Santos
Data de Publicação: 2022
Outros Autores: Costa Júnior, Anilton Coelho da, Téllez Zepeda, Claudio Andrés, Santos , Laurita dos, Pinto, Liliane Pereira, Cabral, Otávio Versiane, Soto, Claudio Alberto Téllez
Tipo de documento: Artigo
Idioma: por
Título da fonte: Research, Society and Development
Texto Completo: https://rsdjournal.org/index.php/rsd/article/view/29430
Resumo: The present research aimed to perform an in silico pharmacokinetic and toxicological analysis of the Zinc II Thioglycolate complex [Zn(ATG)2(OH2)2]. This is a theoretical-experimental study in which the synthesis of [Zn(ATG)2(OH2) 2] was performed using the graphical method using the hybrid RHF/MP2:STO-3G, Infrared spectroscopy with Fourier Transform and Raman (FT-IR, FT-Raman). The computational calculations used to determine the complex were performed using the following software: HYPERCHEM, GAUSSIAN 03 and CHEMCRAFT 1.8. For the pharmacokinetic and toxicological analysis, the online server PreADMET (2022) was used, where predictions were determined based on the structure-activity relationship of the molecules. The pharmacokinetic analysis of the complex [Zn(ATG)2(OH2)2] showed that it has low oral and skin absorption, in the assessment of toxicity the complex showed a mutagenic profile and has a medium inhibitory risk of the hERG gene. Thus, it can be affirmed that the preliminary in silico evaluation of the pharmacokinetic and toxicological properties of the complex suggests possible limitations to the distribution of the drug in the body, being necessary more studies for the use of [Zn(ATG)2(OH2)2] in the production of a new drug.
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spelling In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]Análisis in silico del perfil farmacocinético y toxicológico del complejo de tioglicolato de Zinc II [Zn (ATG)2(OH2)2]Análise in silico do perfil farmacocinético e toxicológico do complexo tioglicolato de Zinco II [Zn(ATG)2(OH2)2]Análisis in silicoZincFarmacocinética.In silico analysisZincPharmacokinetics.Análisis in silicoZincoFarmacocinética.The present research aimed to perform an in silico pharmacokinetic and toxicological analysis of the Zinc II Thioglycolate complex [Zn(ATG)2(OH2)2]. This is a theoretical-experimental study in which the synthesis of [Zn(ATG)2(OH2) 2] was performed using the graphical method using the hybrid RHF/MP2:STO-3G, Infrared spectroscopy with Fourier Transform and Raman (FT-IR, FT-Raman). The computational calculations used to determine the complex were performed using the following software: HYPERCHEM, GAUSSIAN 03 and CHEMCRAFT 1.8. For the pharmacokinetic and toxicological analysis, the online server PreADMET (2022) was used, where predictions were determined based on the structure-activity relationship of the molecules. The pharmacokinetic analysis of the complex [Zn(ATG)2(OH2)2] showed that it has low oral and skin absorption, in the assessment of toxicity the complex showed a mutagenic profile and has a medium inhibitory risk of the hERG gene. Thus, it can be affirmed that the preliminary in silico evaluation of the pharmacokinetic and toxicological properties of the complex suggests possible limitations to the distribution of the drug in the body, being necessary more studies for the use of [Zn(ATG)2(OH2)2] in the production of a new drug.La presente investigación tuvo como objetivo realizar un análisis farmacocinético y toxicológico in silico del complejo de tioglicolato de zinc II [Zn(ATG)2(OH2)2]. Se trata de un estudio teórico-experimental en el que se realizó la síntesis de [Zn(ATG)2(OH2)2] por el método gráfico utilizando el híbrido RHF/MP2:STO-3G, espectroscopia infrarroja con transformada de Fornier y Raman (FT-IR, FT-Raman). Los cálculos computacionales utilizados para la determinación del complejo se realizaron utilizando el software: HYPERCHEM, GAUSSIAN 03 CHEMCRAFT 1.8 para el análisis farmacocinético y toxicológico se utilizó el servidor online Pre ADMET (2022) donde se determinaron las predicciones basadas en la relación estructura-actividad de las moléculas. El análisis farmacocinético del complejo mostró un perfil mutagénico y un riesgo medio de inhibición del gen hERG. Así, se puede afirmar que la evaluación preliminar in silico de las propiedades farmacocinéticas y toxicológicas del complejo sugiere posibles limitaciones a la distribución del fármaco en el organismo, siendo necesarios estudios adicionales para el uso de [Zn(ATG)2(OH2)2] en la producción de un nuevo fármaco.A presente pesquisa teve o objetivo de realizar uma análise farmacocinética e toxicológica in silico do complexo Tioglicolato de Zinco II [Zn(ATG)2(OH2)2]. Trata-se de um estudo teórico-experimental em que foi realizado a síntese do [Zn(ATG)2(OH2) 2] através do método gráfico utilizando  o híbrido RHF/MP2:STO-3G, espectroscopia de Infravermelho com  Transformada de Fourier e Raman (FT-IR, FT-Raman). Os cálculos computacionais utilizados para determinação do complexo foram realizados por meio dos softwares: HYPERCHEM, GAUSSIAN 03 e CHEMCRAFT 1.8. Para a análise farmacocinética e toxicológica, utilizou-se o servidor online PreADMET (2022), onde foi determinado as predições tendo como base a relação estrutura-atividade das moléculas. A análise farmacocinética do complexo [Zn(ATG)2(OH2)2] mostrou que o mesmo apresenta baixa absorção oral e na pele, na avaliação da toxidade o complexo apresentou perfil mutagênico e tem risco médio inibitório do gene hERG. Desta forma, pode-se afirmar que a avaliação preliminar in silico das propriedades farmacocinéticas e toxicológicas do complexo sugere possíveis limitações à distribuição do fármaco no organismo, sendo necessário mais estudos para utilização do [Zn(ATG)2(OH2)2] na produção de um novo medicamento.Research, Society and Development2022-05-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/2943010.33448/rsd-v11i6.29430Research, Society and Development; Vol. 11 No. 6; e44711629430Research, Society and Development; Vol. 11 Núm. 6; e44711629430Research, Society and Development; v. 11 n. 6; e447116294302525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIporhttps://rsdjournal.org/index.php/rsd/article/view/29430/25385Copyright (c) 2022 Renata Batista dos Santos Pinheiro; Anilton Coelho da Costa Júnior; Claudio Andrés Téllez Zepeda; Laurita dos Santos ; Liliane Pereira Pinto; Otávio Versiane Cabral; Claudio Alberto Téllez Sotohttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessPinheiro, Renata Batista dos Santos Costa Júnior, Anilton Coelho da Téllez Zepeda, Claudio Andrés Santos , Laurita dos Pinto, Liliane Pereira Cabral, Otávio VersianeSoto, Claudio Alberto Téllez 2022-05-13T18:04:10Zoai:ojs.pkp.sfu.ca:article/29430Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:46:31.041320Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false
dc.title.none.fl_str_mv In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
Análisis in silico del perfil farmacocinético y toxicológico del complejo de tioglicolato de Zinc II [Zn (ATG)2(OH2)2]
Análise in silico do perfil farmacocinético e toxicológico do complexo tioglicolato de Zinco II [Zn(ATG)2(OH2)2]
title In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
spellingShingle In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
Pinheiro, Renata Batista dos Santos
Análisis in silico
Zinc
Farmacocinética.
In silico analysis
Zinc
Pharmacokinetics.
Análisis in silico
Zinco
Farmacocinética.
title_short In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
title_full In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
title_fullStr In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
title_full_unstemmed In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
title_sort In silico analysis of the pharmacokinetic and toxicological profile of Zinc II thioglycolate complex [Zn(ATG)2(OH2)2]
author Pinheiro, Renata Batista dos Santos
author_facet Pinheiro, Renata Batista dos Santos
Costa Júnior, Anilton Coelho da
Téllez Zepeda, Claudio Andrés
Santos , Laurita dos
Pinto, Liliane Pereira
Cabral, Otávio Versiane
Soto, Claudio Alberto Téllez
author_role author
author2 Costa Júnior, Anilton Coelho da
Téllez Zepeda, Claudio Andrés
Santos , Laurita dos
Pinto, Liliane Pereira
Cabral, Otávio Versiane
Soto, Claudio Alberto Téllez
author2_role author
author
author
author
author
author
dc.contributor.author.fl_str_mv Pinheiro, Renata Batista dos Santos
Costa Júnior, Anilton Coelho da
Téllez Zepeda, Claudio Andrés
Santos , Laurita dos
Pinto, Liliane Pereira
Cabral, Otávio Versiane
Soto, Claudio Alberto Téllez
dc.subject.por.fl_str_mv Análisis in silico
Zinc
Farmacocinética.
In silico analysis
Zinc
Pharmacokinetics.
Análisis in silico
Zinco
Farmacocinética.
topic Análisis in silico
Zinc
Farmacocinética.
In silico analysis
Zinc
Pharmacokinetics.
Análisis in silico
Zinco
Farmacocinética.
description The present research aimed to perform an in silico pharmacokinetic and toxicological analysis of the Zinc II Thioglycolate complex [Zn(ATG)2(OH2)2]. This is a theoretical-experimental study in which the synthesis of [Zn(ATG)2(OH2) 2] was performed using the graphical method using the hybrid RHF/MP2:STO-3G, Infrared spectroscopy with Fourier Transform and Raman (FT-IR, FT-Raman). The computational calculations used to determine the complex were performed using the following software: HYPERCHEM, GAUSSIAN 03 and CHEMCRAFT 1.8. For the pharmacokinetic and toxicological analysis, the online server PreADMET (2022) was used, where predictions were determined based on the structure-activity relationship of the molecules. The pharmacokinetic analysis of the complex [Zn(ATG)2(OH2)2] showed that it has low oral and skin absorption, in the assessment of toxicity the complex showed a mutagenic profile and has a medium inhibitory risk of the hERG gene. Thus, it can be affirmed that the preliminary in silico evaluation of the pharmacokinetic and toxicological properties of the complex suggests possible limitations to the distribution of the drug in the body, being necessary more studies for the use of [Zn(ATG)2(OH2)2] in the production of a new drug.
publishDate 2022
dc.date.none.fl_str_mv 2022-05-03
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://rsdjournal.org/index.php/rsd/article/view/29430
10.33448/rsd-v11i6.29430
url https://rsdjournal.org/index.php/rsd/article/view/29430
identifier_str_mv 10.33448/rsd-v11i6.29430
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv https://rsdjournal.org/index.php/rsd/article/view/29430/25385
dc.rights.driver.fl_str_mv https://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Research, Society and Development
publisher.none.fl_str_mv Research, Society and Development
dc.source.none.fl_str_mv Research, Society and Development; Vol. 11 No. 6; e44711629430
Research, Society and Development; Vol. 11 Núm. 6; e44711629430
Research, Society and Development; v. 11 n. 6; e44711629430
2525-3409
reponame:Research, Society and Development
instname:Universidade Federal de Itajubá (UNIFEI)
instacron:UNIFEI
instname_str Universidade Federal de Itajubá (UNIFEI)
instacron_str UNIFEI
institution UNIFEI
reponame_str Research, Society and Development
collection Research, Society and Development
repository.name.fl_str_mv Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)
repository.mail.fl_str_mv rsd.articles@gmail.com
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