In silico prediction of antiviral activity and evaluation of pharmacokinetic and toxicological characteristics of compounds present in the essential oil of Petiveria alliacea L.

The computational prediction of pharmacological activity allows the selection of components considered promising at the beginning of scientific research. New trends are considered for the use of in silico methodologies. Objective to carry out an in silico evaluation of the pharmacokinetics, toxicolo...

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Principais autores: da Silva Miranda, Camila Cristina, Cardoso Salazar, Victor Alexandre, Gomes Coelho, Angélica
Formato: Online
Idioma:por
Publicado em: Max Leandro de Araújo Brito
Endereço do item:https://periodicos.ufrn.br/casoseconsultoria/article/view/30705
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record_format ojs
institution Periódicos UFRN
collection Portal de Pediódicos Eletrônicos da UFRN
language por
format Online
author da Silva Miranda, Camila Cristina
Cardoso Salazar, Victor Alexandre
Gomes Coelho, Angélica
spellingShingle da Silva Miranda, Camila Cristina
Cardoso Salazar, Victor Alexandre
Gomes Coelho, Angélica
In silico prediction of antiviral activity and evaluation of pharmacokinetic and toxicological characteristics of compounds present in the essential oil of Petiveria alliacea L.
author_facet da Silva Miranda, Camila Cristina
Cardoso Salazar, Victor Alexandre
Gomes Coelho, Angélica
author_sort da Silva Miranda, Camila Cristina
title In silico prediction of antiviral activity and evaluation of pharmacokinetic and toxicological characteristics of compounds present in the essential oil of Petiveria alliacea L.
title_short In silico prediction of antiviral activity and evaluation of pharmacokinetic and toxicological characteristics of compounds present in the essential oil of Petiveria alliacea L.
title_full In silico prediction of antiviral activity and evaluation of pharmacokinetic and toxicological characteristics of compounds present in the essential oil of Petiveria alliacea L.
title_fullStr In silico prediction of antiviral activity and evaluation of pharmacokinetic and toxicological characteristics of compounds present in the essential oil of Petiveria alliacea L.
title_full_unstemmed In silico prediction of antiviral activity and evaluation of pharmacokinetic and toxicological characteristics of compounds present in the essential oil of Petiveria alliacea L.
title_sort in silico prediction of antiviral activity and evaluation of pharmacokinetic and toxicological characteristics of compounds present in the essential oil of petiveria alliacea l.
description The computational prediction of pharmacological activity allows the selection of components considered promising at the beginning of scientific research. New trends are considered for the use of in silico methodologies. Objective to carry out an in silico evaluation of the pharmacokinetics, toxicological parameters and antiviral activity of compounds present in the essential oil of Petiveria alliacea L. Free programs such as: Way2Drug, ACD/ChemSketch Freeware 14.01, Marvin Sketch 6.2.2, PreADMET2.0 were used. and OSIRIS Property Explorer. The compounds used were selected through a literature review of the phytochemical studies of Petiveria, and they were the ones that had isolated and identified substances derived from sulfur. It was notable the scarcity of scientific material on the topic addressed, in particular, of works that used essential oil as an object of study. On the other hand, the in vivo research found showed some viral activity against species of the Flaviviridae family such as hepatitis C virus (HCV) and dengue, as well as the prediction performed. Activity was also observed against the immunodeficiency virus, but without effects for Herpes Simplex type 1, Poliovirus type 1, Adenovirus serotype 7. Through the in silico study, it was possible to observe that the compounds isolated from Petiveria presented satisfactory values ​​for the antiviral activity against some species and also in the other parameters, opening the possibility for the metabolites to become phytopharmaceuticals or even to be modified for such.
publisher Max Leandro de Araújo Brito
publishDate 2023
url https://periodicos.ufrn.br/casoseconsultoria/article/view/30705
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spelling oai:periodicos.ufrn.br:article-307052023-02-14T14:28:10Z In silico prediction of antiviral activity and evaluation of pharmacokinetic and toxicological characteristics of compounds present in the essential oil of Petiveria alliacea L. Predicción in silico de la actividad antiviral y evaluación de las características farmacocinéticas y toxicológicas de los compuestos presentes en el aceite esencial de Petiveria alliacea L. Predição in silico da atividade antiviral e avaliação de características farmacocinéticas e toxicológicas de compostos presentes no óleo essencial de Petiveria alliacea L. da Silva Miranda, Camila Cristina Cardoso Salazar, Victor Alexandre Gomes Coelho, Angélica Antivirais; Química Farmacêutica; Petiveria tetrandra; Óleos voláteis. Antivirals; Pharmaceutical Chemistry; Petiveria tetrandra; volatile oils. Antivirales; Química Farmaceútica; Petiveria tetrandra; aceites volátiles. The computational prediction of pharmacological activity allows the selection of components considered promising at the beginning of scientific research. New trends are considered for the use of in silico methodologies. Objective to carry out an in silico evaluation of the pharmacokinetics, toxicological parameters and antiviral activity of compounds present in the essential oil of Petiveria alliacea L. Free programs such as: Way2Drug, ACD/ChemSketch Freeware 14.01, Marvin Sketch 6.2.2, PreADMET2.0 were used. and OSIRIS Property Explorer. The compounds used were selected through a literature review of the phytochemical studies of Petiveria, and they were the ones that had isolated and identified substances derived from sulfur. It was notable the scarcity of scientific material on the topic addressed, in particular, of works that used essential oil as an object of study. On the other hand, the in vivo research found showed some viral activity against species of the Flaviviridae family such as hepatitis C virus (HCV) and dengue, as well as the prediction performed. Activity was also observed against the immunodeficiency virus, but without effects for Herpes Simplex type 1, Poliovirus type 1, Adenovirus serotype 7. Through the in silico study, it was possible to observe that the compounds isolated from Petiveria presented satisfactory values ​​for the antiviral activity against some species and also in the other parameters, opening the possibility for the metabolites to become phytopharmaceuticals or even to be modified for such. La predicción computacional de la actividad farmacológica permite la selección de componentes considerados promisorios al inicio de la investigación científica. Se consideran nuevas tendencias para el uso de metodologías in silico. Objetivo realizar una evaluación in silico de la farmacocinética, parámetros toxicológicos y actividad antiviral de compuestos presentes en el aceite esencial de Petiveria alliacea L. Programas libres como: Way2Drug, ACD/ChemSketch Freeware 14.01, Marvin Sketch 6.2.2, Se utilizaron PreADMET2.0 y OSIRIS Property Explorer. Los compuestos utilizados fueron seleccionados a través de una revisión bibliográfica de los estudios fitoquímicos de Petiveria, y fueron los que habían aislado e identificado sustancias derivadas del azufre. Se destacó la escasez de material científico sobre el tema abordado, en particular, de trabajos que utilicen el aceite esencial como objeto de estudio. Por otro lado, la investigación in vivo encontrada mostró cierta actividad viral contra especies de la familia Flaviviridae como el virus de la hepatitis C (VHC) y el dengue, así como la predicción realizada. También se observó actividad contra el virus de la inmunodeficiencia, pero sin efectos para Herpes Simplex tipo 1, Poliovirus tipo 1, Adenovirus serotipo 7. A través del estudio in silico se pudo observar que los compuestos aislados de Petiveria presentaron valores satisfactorios para la actividad antiviral contra algunas especies y también en los demás parámetros, abriendo la posibilidad de que los metabolitos se conviertan en fitofármacos o incluso sean modificados para ello. A predição computacional da atividade farmacológica permite a seleção de componentes considerados promissores no início de pesquisas científicas.  As novas tendências são consideradas para o uso do de metodologias in sílico. Realizar uma avaliação in silico da farmacocinética, parâmetros toxicológicos e atividade antiviral de compostos presentes no óleo essencial a Petiveria alliacea L. Foram utilizados programas gratuitos como: Way2Drug, ACD/ChemSketch Freeware 14.01, Marvin Sketch 6.2.2, PreADMET2.0 e OSIRIS Property Explorer. Os compostos usados foram selecionados por meio de uma revisão de literatura dos estudos fitoquímicos da Petiveria, sendo eles, os que haviam isolado e identificado substâncias derivadas de enxofre. Foi notável, a escassez de material científico acerca do tema abordado, em especial, de trabalhos que utilizassem o óleo essencial com objeto de estudo. Por outro lado, as pesquisas in vivo encontradas demonstraram alguma atividade viral contra espécies da família Flaviviridae como o vírus da hepatite C (HCV) e dengue, assim como a predição realizada. Também observou- se atividade contra o vírus da imunodeficiência, mas sem efeitos para Herpes Simples tipo 1, Poliovírus tipo 1, Adenovírus sorotipo 7. através do estudo in sílico, foi possível observar que os compostos isolados da Petiveria apresentaram valores satisfatórios para a atividade antiviral frente a algumas espécies e também nos outros parâmetros, abrindo possibilidade para os metabólitos tornarem-se fitofármacos ou ainda serem modificados para tal. Max Leandro de Araújo Brito 2023-01-28 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://periodicos.ufrn.br/casoseconsultoria/article/view/30705 Revista de Casos e Consultoria; v. 13 n. 1 (2022); e30705 2237-7417 por https://periodicos.ufrn.br/casoseconsultoria/article/view/30705/16698 Copyright (c) 2023 Camila Cristina da Silva Miranda, Victor Alexandre Cardoso Salazar, Angélica Gomes Coelho https://creativecommons.org/licenses/by/4.0

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