Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers
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 |
DOI: | 10.33448/rsd-v9i12.11056 |
Texto Completo: | https://rsdjournal.org/index.php/rsd/article/view/11056 |
Resumo: | This study predicted by in silico methods with the objective of predicting the pharmacokinetic behavior, toxicological and biological activities of alkaloids isolated from Geissospermum laeve. The designs of the molecules and physical-chemical analyzes were made at ChemSketch and Chemicalize.org, the pharmacokinetic behavior and toxicity were made by comparison in the PreADMET and PASS programs online. The results describe that the molecules demonstrate good pharmacokinetic behavior and bioavailability, with emphasis on Geissosquizine, which presents high gastrointestinal permeability, acceptable clearance, being metabolized by CYP 3A4 and greater interaction with target receptors. Pereirina and Vellosiminol presented activities on neuroreceptors, while Flavopererina showed activities of enzymatic modulation, in this way these molecules stood out in relation to the biological activities presented. All substances proved to be toxic and mutagenic, probe studies are needed to aid elucidate their selectivity index. When considering the pharmacokinetic, toxicological and biological aspects we highlight the Pereirin and Vellosiminol show more promising results. |
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Research, Society and Development |
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Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) MiersPredicción del comportamiento farmacocinética, toxicidad y actividades biológicas de alcaloides aislados de Geissospermum laeve (Vell.) MiersPredição do comportamento farmacocinético, toxicidade e de atividades biológicas de alcaloides isolados de Geissospermum laeve (Vell.) MiersAlcaloidesIn silicoGeissospermum laeve.AlcaloidesIn silicoGeissospermum laeve.AlkaloidsIn silicoGeissospermum laeve.This study predicted by in silico methods with the objective of predicting the pharmacokinetic behavior, toxicological and biological activities of alkaloids isolated from Geissospermum laeve. The designs of the molecules and physical-chemical analyzes were made at ChemSketch and Chemicalize.org, the pharmacokinetic behavior and toxicity were made by comparison in the PreADMET and PASS programs online. The results describe that the molecules demonstrate good pharmacokinetic behavior and bioavailability, with emphasis on Geissosquizine, which presents high gastrointestinal permeability, acceptable clearance, being metabolized by CYP 3A4 and greater interaction with target receptors. Pereirina and Vellosiminol presented activities on neuroreceptors, while Flavopererina showed activities of enzymatic modulation, in this way these molecules stood out in relation to the biological activities presented. All substances proved to be toxic and mutagenic, probe studies are needed to aid elucidate their selectivity index. When considering the pharmacokinetic, toxicological and biological aspects we highlight the Pereirin and Vellosiminol show more promising results.El presente trabajo realizó estudios in silico con el objetivo de predecir las actividades farmacocinéticas, toxicológicas y biológicas de alcaloides aislados de Geissospermum laeve. Los diseños de las moléculas y los análisis físico-químicos se realizaron en ChemSketch y Chemicalize.org, el comportamiento farmacocinético y la toxicidad se realizaron por comparación en los programas PreADMET y PASS en línea. Los resultados describen que las moléculas demuestran buen comportamiento farmacocinético y biodisponibilidad, con énfasis en Geissosquizine, que presenta alta permeabilidad gastrointestinal, aclaramiento aceptable, siendo metabolizada por CYP 3A4 y mayor interacción con receptores diana. Pereirina y Vellosiminol presentaron actividades sobre neurorreceptores, mientras que Flavopererina mostró actividades de modulación enzimática, de esta manera estas moléculas se destacaron en relación a las actividades biológicas presentadas. Se descubrió que todas las sustancias eran tóxicas y mutagénicas, lo que requería estudios en profundidad para ayudar a dilucidar su índice de selectividad. Al considerar los aspectos farmacocinéticos, toxicológicos y biológicos, destacamos que Pereirina y Vellosiminol presentan resultados más prometedores.O presente trabalho realizou estudos in silico com o objetivo de predizer as atividades farmacocinéticas, toxicológicas e biológicas de alcaloides isolados de Geissospermum laeve. Os desenhos das moléculas e análises físico-químicas foram feitas no ChemSketch e Chemicalize.org, o comportamento farmacocinético e toxicidade foram realizadas por comparação nos programas PreADMET e PASS online. Os resultados descrevem que as moléculas demonstram bom comportamento farmacocinético e biodisponibilidade, com destaque para a Geissosquizina que apresenta alta permeabilidade gastrointestinal, depuração aceitável, sendo metabolizada pela CYP 3A4 e maior interação com receptotres-alvos. A Pereirina e Vellosiminol apresentaram atividades sobre neuroreceptores, enquanto que a Flavopererina demostrou atividades de modulação enzimática, dessa forma essas moléculas destacaram-se quanto às atividades biológicas apresentadas. Todas as substancias se apresentaram tóxicas e mutagênicas, sendo necessários estudos aprofundados que auxiliem a elucidação do índice de seletividade das mesmas. Ao considerar os aspectos farmacocinéticos, toxicológicos e biológicos destacamos que a Pereirina e o Vellosiminol apresentam resultados mais promissores.Research, Society and Development2020-12-24info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/1105610.33448/rsd-v9i12.11056Research, Society and Development; Vol. 9 No. 12; e27991211056Research, Society and Development; Vol. 9 Núm. 12; e27991211056Research, Society and Development; v. 9 n. 12; e279912110562525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIporhttps://rsdjournal.org/index.php/rsd/article/view/11056/9924Copyright (c) 2020 Gleison Gonçalves Ferreira; Dayse Lúcia do Nascimento Brandão; Maria Fâni Dolabelahttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessFerreira, Gleison Gonçalves Brandão, Dayse Lúcia do NascimentoDolabela, Maria Fâni2020-12-30T23:32:22Zoai:ojs.pkp.sfu.ca:article/11056Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:32:58.896327Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false |
dc.title.none.fl_str_mv |
Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers Predicción del comportamiento farmacocinética, toxicidad y actividades biológicas de alcaloides aislados de Geissospermum laeve (Vell.) Miers Predição do comportamento farmacocinético, toxicidade e de atividades biológicas de alcaloides isolados de Geissospermum laeve (Vell.) Miers |
title |
Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers |
spellingShingle |
Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers Ferreira, Gleison Gonçalves Alcaloides In silico Geissospermum laeve. Alcaloides In silico Geissospermum laeve. Alkaloids In silico Geissospermum laeve. Ferreira, Gleison Gonçalves Alcaloides In silico Geissospermum laeve. Alcaloides In silico Geissospermum laeve. Alkaloids In silico Geissospermum laeve. |
title_short |
Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers |
title_full |
Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers |
title_fullStr |
Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers |
title_full_unstemmed |
Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers |
title_sort |
Prediction of pharmacokinetic behavior, toxicity and biological activities of alkaloids isolated from Geissospermum laeve (Vell.) Miers |
author |
Ferreira, Gleison Gonçalves |
author_facet |
Ferreira, Gleison Gonçalves Ferreira, Gleison Gonçalves Brandão, Dayse Lúcia do Nascimento Dolabela, Maria Fâni Brandão, Dayse Lúcia do Nascimento Dolabela, Maria Fâni |
author_role |
author |
author2 |
Brandão, Dayse Lúcia do Nascimento Dolabela, Maria Fâni |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Ferreira, Gleison Gonçalves Brandão, Dayse Lúcia do Nascimento Dolabela, Maria Fâni |
dc.subject.por.fl_str_mv |
Alcaloides In silico Geissospermum laeve. Alcaloides In silico Geissospermum laeve. Alkaloids In silico Geissospermum laeve. |
topic |
Alcaloides In silico Geissospermum laeve. Alcaloides In silico Geissospermum laeve. Alkaloids In silico Geissospermum laeve. |
description |
This study predicted by in silico methods with the objective of predicting the pharmacokinetic behavior, toxicological and biological activities of alkaloids isolated from Geissospermum laeve. The designs of the molecules and physical-chemical analyzes were made at ChemSketch and Chemicalize.org, the pharmacokinetic behavior and toxicity were made by comparison in the PreADMET and PASS programs online. The results describe that the molecules demonstrate good pharmacokinetic behavior and bioavailability, with emphasis on Geissosquizine, which presents high gastrointestinal permeability, acceptable clearance, being metabolized by CYP 3A4 and greater interaction with target receptors. Pereirina and Vellosiminol presented activities on neuroreceptors, while Flavopererina showed activities of enzymatic modulation, in this way these molecules stood out in relation to the biological activities presented. All substances proved to be toxic and mutagenic, probe studies are needed to aid elucidate their selectivity index. When considering the pharmacokinetic, toxicological and biological aspects we highlight the Pereirin and Vellosiminol show more promising results. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-24 |
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/11056 10.33448/rsd-v9i12.11056 |
url |
https://rsdjournal.org/index.php/rsd/article/view/11056 |
identifier_str_mv |
10.33448/rsd-v9i12.11056 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/11056/9924 |
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. 12; e27991211056 Research, Society and Development; Vol. 9 Núm. 12; e27991211056 Research, Society and Development; v. 9 n. 12; e27991211056 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 |
_version_ |
1822178541267058688 |
dc.identifier.doi.none.fl_str_mv |
10.33448/rsd-v9i12.11056 |