In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Research, Society and Development |
Texto Completo: | https://rsdjournal.org/index.php/rsd/article/view/9450 |
Resumo: | The objective of the research is to provide information on the drugs under study for the treatment of Covid-19, as well as to elucidate data on pharmacokinetic and toxicological parameters that may impact the therapy of patients affected by coronavirus, by an in silico analysis. To achieve the proposed objectives, in silico tools were used, using ACD/Chem Sketch (version 14.0) and Marvin Sketch software. The analysis of pharmacokinetic and toxicological parameters was performed through the Preadmet server, which predicts the data based on the structure/activity relationship. To complement the data collected in computational tools, a bibliographic survey was performed in the main databases on the analyzed parameters. According to the analysis of the ADME results, abiraterone and brequinar medications present the most desirable pharmacokinetic parameters. Some of the drugs observed demonstrated satisfactory responses, especially chloroquine, which met the passage parameter in the HBS, since the coronavirus has been causing manifestations in the CNS, however, this medication is related to the growth of arrhythmia deaths. On the other hand, the toxicological parameters present mostly non-mutagenic and non-ccarcinogenic drugs and, in relation to hERG, most of them are classified as medium risk. The drugs used to treat cardiopathic patients should be chosen carefully, as some of them increase cardiac risk. Ivermectin and nitazoxanide present metabolites with mutagenic potential, therefore they should be used with caution. |
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In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19Análisis in silico del perfil farmacocinético y toxicológico de fármacos em investigación para el tratamiento de la COVID-19Análise in silico do perfil farmacocinético e toxicológico de fármacos em pesquisa para o tratamento da COVID-19COVID-19Análisis in silicoCloroquina.COVID-19Analysis in silicoChloroquine.COVID-19Análise in silicoCloroquina.The objective of the research is to provide information on the drugs under study for the treatment of Covid-19, as well as to elucidate data on pharmacokinetic and toxicological parameters that may impact the therapy of patients affected by coronavirus, by an in silico analysis. To achieve the proposed objectives, in silico tools were used, using ACD/Chem Sketch (version 14.0) and Marvin Sketch software. The analysis of pharmacokinetic and toxicological parameters was performed through the Preadmet server, which predicts the data based on the structure/activity relationship. To complement the data collected in computational tools, a bibliographic survey was performed in the main databases on the analyzed parameters. According to the analysis of the ADME results, abiraterone and brequinar medications present the most desirable pharmacokinetic parameters. Some of the drugs observed demonstrated satisfactory responses, especially chloroquine, which met the passage parameter in the HBS, since the coronavirus has been causing manifestations in the CNS, however, this medication is related to the growth of arrhythmia deaths. On the other hand, the toxicological parameters present mostly non-mutagenic and non-ccarcinogenic drugs and, in relation to hERG, most of them are classified as medium risk. The drugs used to treat cardiopathic patients should be chosen carefully, as some of them increase cardiac risk. Ivermectin and nitazoxanide present metabolites with mutagenic potential, therefore they should be used with caution.La investigación en pauta tiene como objetivo el suministro de información sobre los medicamentos en estudio para el tratamiento de Covid-19, además de elucidar datos de los parámetros farmacocinéticos y toxicológicos que puedan impactar en la terapia del paciente acometido con el coronavirus, mediante un análisis in silico. Para alcanzar los objetivos propuestos, se utilizó de herramientas in silico, empleando los softwares ACD/Chem Sketch (versión 14.0) y Marvin Sketch. El análisis de los parámetros farmacocinéticos y toxicológicos se realizó a través del servidor Preadmet, que realiza la predicción de los datos basándose en la relación estructura/actividad. Para complementar los datos recogidos en herramientas computacionales se realizó un estudio bibliográfico en las principales bases de datos sobre los parámetros analizados. Según los análisis de los resultados ADME los medicamentos abiraterona y brequinar son los que presentan más parámetros farmacocinéticos deseables. Algunos de los medicamentos observados demostraron respuestas satisfactorias, en particular la cloroquina, que atendió al parámetro de paso en la BHE, una vez que el coronavirus viene causando manifestaciones en el SNC pero, esta medicación está relacionada con el crecimiento de muertes por arritmias. Ya los parámetros toxicológicos presentan en su mayoría fármacos no mutagénicos y no carcinogénicos y, en relación al hERG, la mayoría se clasifica como medio riesgo. Los fármacos empleados en el tratamiento de los pacientes cardiopatías deben ser elegidos cuidadosamente, pues algunos de ellos elevan el riesgo cardíaco. La ivermectina y la nitazoxanida presentan metabolitos con potencial mutagénico, por lo que deben utilizarse con precaución.A pesquisa em pauta tem como objetivo o fornecimento de informações sobre os medicamentos em estudo para o tratamento da Covid-19, além de elucidar dados dos parâmetros farmacocinéticos e toxicológicos que possam auxiliar na terapia do paciente acometido com o coronavírus, através de uma análise in silico. Para alcançar os objetivos propostos, utilizou-se de ferramentas in silico, empregando os softwares ACD/Chem Sketch (versão 14.0) e Marvin Sketch. A análise dos parâmetros farmacocinéticos e toxicológicos foi feita através do servidor PreADMET, que realiza a predição dos dados baseando-se na relação estrutura/atividade. Para complementar os dados coletados em ferramentas computacionais realizou-se um levantamento bibliográfico nas principais bases de dados sobre os parâmetros analisados. Conforme as análises dos resultados ADME os medicamentos abiraterona e brequinar são os que apresentam mais parâmetros farmacocinéticos desejáveis. Alguns dos medicamentos observados demonstraram respostas satisfatórias, em especial a cloroquina, que atendeu ao parâmetro de passagem na BHE, uma vez que o coronavírus vem causando manifestações no SNC, porém esta medicação está relacionada com o crescimento de mortes por arritmias. Já os parâmetros toxicológicos apresentam em sua maioria fármacos não mutagênicos e não carcinogênicos e, em relação ao hERG, a maioria classifica-se como médio risco. Os fármacos empregados no tratamento dos pacientes cardiopatas devem ser escolhidos cuidadosamente, pois alguns deles elevam o risco cardíaco. A ivermectina e a nitazoxanida apresentam metabólitos com potencial mutagênico, portanto, devem ser utilizados com cautela.Research, Society and Development2020-11-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/945010.33448/rsd-v9i11.9450Research, Society and Development; Vol. 9 No. 11; e529119450Research, Society and Development; Vol. 9 Núm. 11; e529119450Research, Society and Development; v. 9 n. 11; e5291194502525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIporhttps://rsdjournal.org/index.php/rsd/article/view/9450/8522Copyright (c) 2020 Kallyne Zilmar Cunha Bastos; Andreza Huete da Silva Cortêz; Thalya Huet Carneiro Cortêz; Ingrid Sousa Pinto ; Joubert Aires de Sousahttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessBastos, Kallyne Zilmar CunhaCortêz, Andreza Huete da Silva Cortêz, Thalya Huet Carneiro Pinto , Ingrid Sousa Sousa, Joubert Aires de2020-12-10T23:37:57Zoai:ojs.pkp.sfu.ca:article/9450Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:31:43.657028Research, 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 drugs in research for the treatment of COVID-19 Análisis in silico del perfil farmacocinético y toxicológico de fármacos em investigación para el tratamiento de la COVID-19 Análise in silico do perfil farmacocinético e toxicológico de fármacos em pesquisa para o tratamento da COVID-19 |
title |
In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19 |
spellingShingle |
In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19 Bastos, Kallyne Zilmar Cunha COVID-19 Análisis in silico Cloroquina. COVID-19 Analysis in silico Chloroquine. COVID-19 Análise in silico Cloroquina. |
title_short |
In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19 |
title_full |
In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19 |
title_fullStr |
In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19 |
title_full_unstemmed |
In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19 |
title_sort |
In silico analysis of the pharmacokinetic and toxicological profile of drugs in research for the treatment of COVID-19 |
author |
Bastos, Kallyne Zilmar Cunha |
author_facet |
Bastos, Kallyne Zilmar Cunha Cortêz, Andreza Huete da Silva Cortêz, Thalya Huet Carneiro Pinto , Ingrid Sousa Sousa, Joubert Aires de |
author_role |
author |
author2 |
Cortêz, Andreza Huete da Silva Cortêz, Thalya Huet Carneiro Pinto , Ingrid Sousa Sousa, Joubert Aires de |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Bastos, Kallyne Zilmar Cunha Cortêz, Andreza Huete da Silva Cortêz, Thalya Huet Carneiro Pinto , Ingrid Sousa Sousa, Joubert Aires de |
dc.subject.por.fl_str_mv |
COVID-19 Análisis in silico Cloroquina. COVID-19 Analysis in silico Chloroquine. COVID-19 Análise in silico Cloroquina. |
topic |
COVID-19 Análisis in silico Cloroquina. COVID-19 Analysis in silico Chloroquine. COVID-19 Análise in silico Cloroquina. |
description |
The objective of the research is to provide information on the drugs under study for the treatment of Covid-19, as well as to elucidate data on pharmacokinetic and toxicological parameters that may impact the therapy of patients affected by coronavirus, by an in silico analysis. To achieve the proposed objectives, in silico tools were used, using ACD/Chem Sketch (version 14.0) and Marvin Sketch software. The analysis of pharmacokinetic and toxicological parameters was performed through the Preadmet server, which predicts the data based on the structure/activity relationship. To complement the data collected in computational tools, a bibliographic survey was performed in the main databases on the analyzed parameters. According to the analysis of the ADME results, abiraterone and brequinar medications present the most desirable pharmacokinetic parameters. Some of the drugs observed demonstrated satisfactory responses, especially chloroquine, which met the passage parameter in the HBS, since the coronavirus has been causing manifestations in the CNS, however, this medication is related to the growth of arrhythmia deaths. On the other hand, the toxicological parameters present mostly non-mutagenic and non-ccarcinogenic drugs and, in relation to hERG, most of them are classified as medium risk. The drugs used to treat cardiopathic patients should be chosen carefully, as some of them increase cardiac risk. Ivermectin and nitazoxanide present metabolites with mutagenic potential, therefore they should be used with caution. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-11-04 |
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/9450 10.33448/rsd-v9i11.9450 |
url |
https://rsdjournal.org/index.php/rsd/article/view/9450 |
identifier_str_mv |
10.33448/rsd-v9i11.9450 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/9450/8522 |
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. 9 No. 11; e529119450 Research, Society and Development; Vol. 9 Núm. 11; e529119450 Research, Society and Development; v. 9 n. 11; e529119450 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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1797052742013812736 |