In silico study of the activities of isolated compounds of Bauhinia variegata Linn
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/11352 |
Resumo: | Bauhinia variegata Linn belongs to the Fabaceae family and is popularly used as a hypoglycemic agent. Phytochemical studies isolated flavonoids, terpenes, steroids and naphthalene derivatives, and for this reason, this article aims to describe the results of pharmacokinetics, toxicity and biological activities obtained in in silico studies of the isolated molecules for B. variegata. The online databases for data collection were: PreADMET and PASS online. For the design of chemical structures and physico-chemical characterization: MarvinSketch, Mcule property calculator and Chemicalize. The results suggested that Caempferol, 2'-hydroxy-4',6'-dimethoxy-3,4-methylenedioxyhalhal, Campferol3-O-α-L-ramnoside, (2S)-5,7-dimethoxy-3',4'-methylenedioxyflavanone and 5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz [b, f] oxepine showed a better pharmacokinetic pattern, due to the physical characteristics -chemicals are aligned with Lipinsk, however, all compounds showed inhibition on cytochrome P450 (CYP). Lupeol was the most favorable as an antineoplastic agent; β-Sitosterol and Heptatricontan-12, 13-diol antiviral capacity; flavonoids (Campferol3-O-α-L-ramnoside and 2'-hydroxy-4',6'-dimethoxy-3,4-methylenedioxyhalhal) and Lupeol antiparasitic activity; Campferol3-O-α-L-ramnoside and Lupeol potential anti-inflammatory. The hypoglycemic action has not been found, but the hormone release pathway could be different. The compounds obtained toxic results at different trophic levels and in relation to the evaluation of carcinogenicity and mutagenicity. Based on these aspects, Campferol3-O-α-L-ramnoside and Lupeol appear to be the most promising molecules in biological activities, being able to act as antimalarials, with necessary modifications in their structure to reduce their toxic effects, as well as presenting acceptable pharmacokinetic aspects if they are candidates for drugs. |
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In silico study of the activities of isolated compounds of Bauhinia variegata Linn Estudio in silico de las actividades de compuestos aislados de Bauhinia variegata LinnEstudo in silico das atividades de compostos isolados de Bauhinia variegata Linn Bauhinia variegata LinnPrediçãoFarmacologia.Bauhinia variegata LinnPredicciónFarmacología.Bauhinia variegata LinnPredictionPharmacology.Bauhinia variegata Linn belongs to the Fabaceae family and is popularly used as a hypoglycemic agent. Phytochemical studies isolated flavonoids, terpenes, steroids and naphthalene derivatives, and for this reason, this article aims to describe the results of pharmacokinetics, toxicity and biological activities obtained in in silico studies of the isolated molecules for B. variegata. The online databases for data collection were: PreADMET and PASS online. For the design of chemical structures and physico-chemical characterization: MarvinSketch, Mcule property calculator and Chemicalize. The results suggested that Caempferol, 2'-hydroxy-4',6'-dimethoxy-3,4-methylenedioxyhalhal, Campferol3-O-α-L-ramnoside, (2S)-5,7-dimethoxy-3',4'-methylenedioxyflavanone and 5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz [b, f] oxepine showed a better pharmacokinetic pattern, due to the physical characteristics -chemicals are aligned with Lipinsk, however, all compounds showed inhibition on cytochrome P450 (CYP). Lupeol was the most favorable as an antineoplastic agent; β-Sitosterol and Heptatricontan-12, 13-diol antiviral capacity; flavonoids (Campferol3-O-α-L-ramnoside and 2'-hydroxy-4',6'-dimethoxy-3,4-methylenedioxyhalhal) and Lupeol antiparasitic activity; Campferol3-O-α-L-ramnoside and Lupeol potential anti-inflammatory. The hypoglycemic action has not been found, but the hormone release pathway could be different. The compounds obtained toxic results at different trophic levels and in relation to the evaluation of carcinogenicity and mutagenicity. Based on these aspects, Campferol3-O-α-L-ramnoside and Lupeol appear to be the most promising molecules in biological activities, being able to act as antimalarials, with necessary modifications in their structure to reduce their toxic effects, as well as presenting acceptable pharmacokinetic aspects if they are candidates for drugs.Bauhinia variegata Linn pertenece a la familia de las Fabaceae y se utiliza popularmente como agente hipoglucemiante. Los estudios fitoquímicos aislaron flavonoides, terpenos, esteroides y derivados de naftaleno, por lo que este artículo tiene como objetivo describir los resultados de farmacocinética, toxicidad y actividades biológicas obtenidos en estudios in silico de las moléculas aisladas de B. variegata. Las bases de datos en línea para la recolección de datos fueron: PreADMET y PASS en línea. Para el diseño de estructuras químicas y caracterización físico-química: MarvinSketch, Calculadora de propiedades de Mcule y Chemicalize. Los resultados sugirieron que Caempferol, 2'-hidroxi-4',6'-dimetoxi-3,4-metilendioxihal, Campferol3-O-α-L-ramnoside, (2S)-5, 7-dimetoxi-3',4'-metilendioxiflavanona y 5,6-dihidro-1,7-dihidroxi-3,4-dimetoxi-2-metildibenz [b, f] oxepina mostraron un mejor patrón farmacocinético, debido a la -los productos químicos están alineados con Lipinsk, sin embargo, todos los compuestos mostraron inhibición del citocromo P450 (CYP). El lupeol fue el más favorable como agente antineoplásico; capacidad antiviral de β-sitosterol y heptatricontan-12, 13-diol; flavonoides (Campferol3-O-α-L-ramnoside y 2'-hidroxi-4 ', 6'-dimetoxi-3,4-metilendioxihalhal) y actividad antiparasitaria de Lupeol; Campferol3-O-α-L-ramnoside y lupeol antiinflamatorio potencial. No se ha encontrado la acción hipoglucémica, pero la vía de liberación de hormonas puede ser diferente. Los compuestos obtuvieron resultados tóxicos a diferentes niveles tróficos y en relación con la evaluación de carcinogenicidad y mutagenicidad. En base a estos aspectos, Campferol3-O-α-L-ramnoside y Lupeol parecen ser las moléculas más prometedoras en actividades biológicas, pudiendo actuar como antimaláricos, con modificaciones necesarias en su estructura para reducir sus efectos tóxicos, además de presentar aspectos farmacocinéticos aceptables si son candidatos a fármacos.A Bauhinia variegata Linn pertence à família Fabaceae e é utilizada popularmente como hipoglicemiante. Estudos fitoquímicos isolaram flavonoides, terpenos, esteroides e derivados do naftaleno, e por essa razão, este artigo objetiva descrever os resultados de farmacocinética, toxicidade e atividades biológicas obtidos em estudos in silico das moléculas isoladas para B. variegata. As bases de dados online para coleta dos dados foram: PreADMET e PASS online. Para o desenho das estruturas químicas e caracterização físico-química: MarvinSketch, Mcule property calculator e Chemicalize. Os resultados sugeriram que o Caempferol, 2'-hidroxi-4',6'- dimetoxi-3,4-metilenodioxichalcona, Campferol3-O-α-L-ramnosídeo, (2S)-5,7-dimetóxi-3’,4’-metilenodioxiflavanona e 5,6-dihidro-1,7-dihidroxi-3,4-dimetóxi-2-metildibenz[b,f]oxepina apresentaram melhor padrão farmacocinético, devido as características físico-químicas serem alinhadas com Lipinsk, entretanto, todos os compostos apresentaram inibição sobre o citocromo P450 (CYP). O Lupeol foi o mais favorável enquanto antineoplásico; o β-Sitosterol e o Heptatricontan-12, 13-diol capacidade antiviral; os flavonoides (Campferol3-O-α-L-ramnosídeo e 2'-hidroxi-4',6'- dimetoxi-3,4-metilenodioxichalcona) e o Lupeol atividade antiparasitária; o Campferol3-O-α-L-ramnosídeo e o Lupeol potencial anti-inflamatório. A ação hipoglicemiante não foi encontrada, mas a via de liberação do hormônio pode ser outra. Os compostos obtiveram resultados tóxicos nos diferentes níveis tróficos e em relação à avaliação da carcinogenicidade e mutagenicidade. Com base nestes aspectos, o Campferol3-O-α-L-ramnosídeo e o Lupeol parecem ser as moléculas mais promissoras em atividades biológicas, podendo atuar como antimaláricos, com modificações necessárias na sua estrutura para a diminuição dos seus efeitos tóxicos, bem como apresentando aspectos farmacocinéticos aceitáveis caso sejam candidatos à fármacos.Research, Society and Development2020-12-29info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/1135210.33448/rsd-v9i12.11352Research, Society and Development; Vol. 9 No. 12; e45991211352Research, Society and Development; Vol. 9 Núm. 12; e45991211352Research, Society and Development; v. 9 n. 12; e459912113522525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIporhttps://rsdjournal.org/index.php/rsd/article/view/11352/10111Copyright (c) 2020 Lucas dos Santos Nunes; Jayanne Lilian Carvalo Gomes; Hanna Patrícia dos Santos Martins; Maria Fâni Dolabelahttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessNunes, Lucas dos SantosGomes, Jayanne Lilian CarvaloMartins, Hanna Patrícia dos SantosDolabela, Maria Fâni2020-12-30T23:32:22Zoai:ojs.pkp.sfu.ca:article/11352Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:33:12.179841Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false |
dc.title.none.fl_str_mv |
In silico study of the activities of isolated compounds of Bauhinia variegata Linn Estudio in silico de las actividades de compuestos aislados de Bauhinia variegata Linn Estudo in silico das atividades de compostos isolados de Bauhinia variegata Linn |
title |
In silico study of the activities of isolated compounds of Bauhinia variegata Linn |
spellingShingle |
In silico study of the activities of isolated compounds of Bauhinia variegata Linn Nunes, Lucas dos Santos Bauhinia variegata Linn Predição Farmacologia. Bauhinia variegata Linn Predicción Farmacología. Bauhinia variegata Linn Prediction Pharmacology. |
title_short |
In silico study of the activities of isolated compounds of Bauhinia variegata Linn |
title_full |
In silico study of the activities of isolated compounds of Bauhinia variegata Linn |
title_fullStr |
In silico study of the activities of isolated compounds of Bauhinia variegata Linn |
title_full_unstemmed |
In silico study of the activities of isolated compounds of Bauhinia variegata Linn |
title_sort |
In silico study of the activities of isolated compounds of Bauhinia variegata Linn |
author |
Nunes, Lucas dos Santos |
author_facet |
Nunes, Lucas dos Santos Gomes, Jayanne Lilian Carvalo Martins, Hanna Patrícia dos Santos Dolabela, Maria Fâni |
author_role |
author |
author2 |
Gomes, Jayanne Lilian Carvalo Martins, Hanna Patrícia dos Santos Dolabela, Maria Fâni |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Nunes, Lucas dos Santos Gomes, Jayanne Lilian Carvalo Martins, Hanna Patrícia dos Santos Dolabela, Maria Fâni |
dc.subject.por.fl_str_mv |
Bauhinia variegata Linn Predição Farmacologia. Bauhinia variegata Linn Predicción Farmacología. Bauhinia variegata Linn Prediction Pharmacology. |
topic |
Bauhinia variegata Linn Predição Farmacologia. Bauhinia variegata Linn Predicción Farmacología. Bauhinia variegata Linn Prediction Pharmacology. |
description |
Bauhinia variegata Linn belongs to the Fabaceae family and is popularly used as a hypoglycemic agent. Phytochemical studies isolated flavonoids, terpenes, steroids and naphthalene derivatives, and for this reason, this article aims to describe the results of pharmacokinetics, toxicity and biological activities obtained in in silico studies of the isolated molecules for B. variegata. The online databases for data collection were: PreADMET and PASS online. For the design of chemical structures and physico-chemical characterization: MarvinSketch, Mcule property calculator and Chemicalize. The results suggested that Caempferol, 2'-hydroxy-4',6'-dimethoxy-3,4-methylenedioxyhalhal, Campferol3-O-α-L-ramnoside, (2S)-5,7-dimethoxy-3',4'-methylenedioxyflavanone and 5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz [b, f] oxepine showed a better pharmacokinetic pattern, due to the physical characteristics -chemicals are aligned with Lipinsk, however, all compounds showed inhibition on cytochrome P450 (CYP). Lupeol was the most favorable as an antineoplastic agent; β-Sitosterol and Heptatricontan-12, 13-diol antiviral capacity; flavonoids (Campferol3-O-α-L-ramnoside and 2'-hydroxy-4',6'-dimethoxy-3,4-methylenedioxyhalhal) and Lupeol antiparasitic activity; Campferol3-O-α-L-ramnoside and Lupeol potential anti-inflammatory. The hypoglycemic action has not been found, but the hormone release pathway could be different. The compounds obtained toxic results at different trophic levels and in relation to the evaluation of carcinogenicity and mutagenicity. Based on these aspects, Campferol3-O-α-L-ramnoside and Lupeol appear to be the most promising molecules in biological activities, being able to act as antimalarials, with necessary modifications in their structure to reduce their toxic effects, as well as presenting acceptable pharmacokinetic aspects if they are candidates for drugs. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-29 |
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/11352 10.33448/rsd-v9i12.11352 |
url |
https://rsdjournal.org/index.php/rsd/article/view/11352 |
identifier_str_mv |
10.33448/rsd-v9i12.11352 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
https://rsdjournal.org/index.php/rsd/article/view/11352/10111 |
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; e45991211352 Research, Society and Development; Vol. 9 Núm. 12; e45991211352 Research, Society and Development; v. 9 n. 12; e45991211352 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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1797052667294384128 |