In silico evaluation of the antifungal activity of sulfur compounds present in Petiveria alliacea L.

The study aims to perform an analysis of the antifungal potential of Petivera alliacea L. through computational chemistry programs, as well as the assessment of the physical-chemical, pharmacokinetic and toxicological properties of compounds isolated from the plant. For this, free programs were used...

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Principais autores: Miranda, Camila Cristina da Silva, Salazar, Victor Alexandre Cardoso, Brito, Maria dos Remédios Mendes de
Formato: Online
Idioma:por
Publicado em: Max Leandro de Araújo Brito
Endereço do item:https://periodicos.ufrn.br/casoseconsultoria/article/view/25546
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record_format ojs
institution Periódicos UFRN
collection Portal de Pediódicos Eletrônicos da UFRN
language por
format Online
author Miranda, Camila Cristina da Silva
Salazar, Victor Alexandre Cardoso
Brito, Maria dos Remédios Mendes de
spellingShingle Miranda, Camila Cristina da Silva
Salazar, Victor Alexandre Cardoso
Brito, Maria dos Remédios Mendes de
In silico evaluation of the antifungal activity of sulfur compounds present in Petiveria alliacea L.
author_facet Miranda, Camila Cristina da Silva
Salazar, Victor Alexandre Cardoso
Brito, Maria dos Remédios Mendes de
author_sort Miranda, Camila Cristina da Silva
title In silico evaluation of the antifungal activity of sulfur compounds present in Petiveria alliacea L.
title_short In silico evaluation of the antifungal activity of sulfur compounds present in Petiveria alliacea L.
title_full In silico evaluation of the antifungal activity of sulfur compounds present in Petiveria alliacea L.
title_fullStr In silico evaluation of the antifungal activity of sulfur compounds present in Petiveria alliacea L.
title_full_unstemmed In silico evaluation of the antifungal activity of sulfur compounds present in Petiveria alliacea L.
title_sort in silico evaluation of the antifungal activity of sulfur compounds present in petiveria alliacea l.
description The study aims to perform an analysis of the antifungal potential of Petivera alliacea L. through computational chemistry programs, as well as the assessment of the physical-chemical, pharmacokinetic and toxicological properties of compounds isolated from the plant. For this, free programs were used, such as: Way2Drug, ACD / ChemSketch Freeware 14.01, Marvin Sketch 6.2.2, PreADMET2.0 and OSIRIS Property Explorer. The compounds used were selected through a literature review of the phytochemical studies at Petiveria, which were the ones that had isolated and identified substances derived from sulfur. The computer program Way2Drug demonstrated a greater antifungal effect on the strain of Mucor and Epidermophyton floccosum, while less potential on A. fumigatus. As for the physical-chemical parameters, the Lipinski's rule was used, where the metabolites met the established criteria, with the exception of the dibenzyl tetrasulfide and dibenzyl trisulfide compounds that exceeded the maximum suggested LogP value, with the possibility of presenting a certain level of toxicity. Among the toxicological tests, the compounds showed mutagenic properties in relation to the Ames test, positive potential to cause carcinoma in rats and negative in mice. Through the silica study, it was possible to observe that the sulfur compounds isolated from Petiveria presented satisfactory values ??for the antifungal activity, opening the possibility for the metabolites to become phytopharmaceuticals or to be modified to do so.
publisher Max Leandro de Araújo Brito
publishDate 2021
url https://periodicos.ufrn.br/casoseconsultoria/article/view/25546
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spelling oai:periodicos.ufrn.br:article-255462021-08-26T23:47:22Z In silico evaluation of the antifungal activity of sulfur compounds present in Petiveria alliacea L. Evaluación in silico de la actividad antifúngica de compuestos de azufre presentes en Petiveria alliacea L. Avaliação in silico da atividade antifúngica de compostos sulfurados presentes na Petiveria alliacea L. Miranda, Camila Cristina da Silva Salazar, Victor Alexandre Cardoso Brito, Maria dos Remédios Mendes de Micologia; Química Farmacêutica; Petiveria tetrandra. Mycology; Chemistry Pharmaceutical; Petiveria tetrandra. Micología; Química Farmacéutica; Petiveria tetrandra. The study aims to perform an analysis of the antifungal potential of Petivera alliacea L. through computational chemistry programs, as well as the assessment of the physical-chemical, pharmacokinetic and toxicological properties of compounds isolated from the plant. For this, free programs were used, such as: Way2Drug, ACD / ChemSketch Freeware 14.01, Marvin Sketch 6.2.2, PreADMET2.0 and OSIRIS Property Explorer. The compounds used were selected through a literature review of the phytochemical studies at Petiveria, which were the ones that had isolated and identified substances derived from sulfur. The computer program Way2Drug demonstrated a greater antifungal effect on the strain of Mucor and Epidermophyton floccosum, while less potential on A. fumigatus. As for the physical-chemical parameters, the Lipinski's rule was used, where the metabolites met the established criteria, with the exception of the dibenzyl tetrasulfide and dibenzyl trisulfide compounds that exceeded the maximum suggested LogP value, with the possibility of presenting a certain level of toxicity. Among the toxicological tests, the compounds showed mutagenic properties in relation to the Ames test, positive potential to cause carcinoma in rats and negative in mice. Through the silica study, it was possible to observe that the sulfur compounds isolated from Petiveria presented satisfactory values ??for the antifungal activity, opening the possibility for the metabolites to become phytopharmaceuticals or to be modified to do so. El estudio tiene como objetivo realizar un análisis del potencial antifúngico de Petivera alliacea L. a través de programas de química computacional, así como la evaluación de las propiedades físico-químicas, farmacocinéticas y toxicológicas de compuestos aislados de la planta. Para ello se utilizaron programas gratuitos como: Way2Drug, ACD / ChemSketch Freeware 14.01, Marvin Sketch 6.2.2, PreADMET2.0 y OSIRIS Property Explorer. Los compuestos utilizados fueron seleccionados mediante una revisión de la literatura de los estudios fitoquímicos de Petiveria, que eran los que habían aislado e identificado sustancias derivadas del azufre. El programa informático Way2Drug demostró un mayor efecto antifúngico sobre la cepa de Mucor y Epidermophyton floccosum, mientras que su potencial sobre A. fumigatus fue menor. En cuanto a los parámetros físico-químicos, se utilizó la regla de Lipinski, donde los metabolitos cumplieron con los criterios establecidos, a excepción de los compuestos de dibencil tetra-sulfuro y dibencil trisulfuro que excedieron el valor máximo de LogP sugerido, con la posibilidad de presentar un cierto nivel de toxicidad. Entre las pruebas toxicológicas, los compuestos mostraron propiedades mutagénicas en relación con la prueba de Ames, potencial positivo para causar carcinoma en ratas y negativo en ratones. A través del estudio de la sílice, se pudo observar que los compuestos de azufre aislados de Petiveria mostraron valores satisfactorios de actividad antifúngica, abriendo la posibilidad de que los metabolitos se conviertan en fitofármacos o incluso se modifiquen para hacerlo. O estudo possui como objetivo executar uma análise do potencial antifúngico da Petivera alliacea L. através de programas de química computacional, assim como, a avaliação das propriedades físico-quimicas, farmacocinéticas e toxicológicas in silico de compostos isolados do vegetal. Para isso, foi utilizado 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. O programa computacional Way2Drug demonstrou maior efeito antifúngico sobre a cepa de Mucor e Epidermophyton floccosum, enquanto menor potencial sobre  A. fumigatus. Quanto aos parâmetros físico-químicos foi utilizado a regra de Lipinski, onde os metabólitos satisfizeram os critérios estabelecidos, com exceção dos compostos Tetrassulfeto de dibenzila e Trissulfeto de dibenzila que ultrapassaram o valor máximo do LogP sugerido, podendo com isso apresentar certo teor de toxicidade. Dentre os testes toxicológicos, os compostos apresentaram propriedades mutagênicas quanto ao teste Ames, potencial positivo para ocasionar carcinoma em ratos e negativo para camundongos. Através do estudo in sílico, foi possível observar que os compostos sulfurados isolados da Petiveria apresentaram valores satisfatórios para a atividade antifúngica, abrindo possibilidade para os metabólitos tornarem-se fitofármacos ou ainda serem modificados para tal. Max Leandro de Araújo Brito 2021-08-26 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://periodicos.ufrn.br/casoseconsultoria/article/view/25546 Revista de Casos e Consultoria; v. 12 n. 1 (2021); e25546 2237-7417 por https://periodicos.ufrn.br/casoseconsultoria/article/view/25546/14648 Copyright (c) 2021 Camila Cristina da Silva Miranda, Victor Alexandre Cardoso Salazar, Maria dos Remédios Mendes de Brito

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