In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Brazilian Journal of Pharmaceutical Sciences |
Texto Completo: | https://www.revistas.usp.br/bjps/article/view/140176 |
Resumo: | In-silico study was performed to find the pharmacodynamics, toxicity profiles and biological activities of three phytochemicals isolated from Limoniastrum feei (Plumbagenaceae). Online pharmacokinetic tools were used to estimate the potential of Quercetin, kaempferol-3-O-β-D-glucopyranoside (astragalin) and quercitin-7-O-β-D-glucopyranoside as specific drugs. Then the prediction of potential targets of these compounds were investigated using PharmMapper. Auto-Dock 4.0 software was used to investigate the different interactions of these compounds with the targets predicted earlier. The permeability of quercetin was found within the range stated by Lipinski ׳s rule of five. Hematopoietic prostaglandin (PG) D synthase (HPGDS), farnesyl diphosphate synthetase (FPPS) and the deoxycytidine kinase (DCK) were potential targets for quercetin, astragalin and quercetin 7, respectively. Quercetin showed antiallergic and anti-inflammatory activity, while astragalin and quercetin 7 were predicted to have anticancer activities. The activity of Astragalin appeared to be mediated by FPPS inhibition. The inhibition of DCK was predicted as the anticancer mechanisms of quercetin 7. The compounds showed interesting interactions and satisfactory binding energies when docked into their targets. These compounds are proposed to have activities against a variety of human aliments such as allergy, tumors, muscular dystrophy, and diabetic cataracts. |
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Brazilian Journal of Pharmaceutical Sciences |
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In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feeiLimoniastrum feei/pharmacokineticsLimoniastrum feei/biological activityQuercetinAstragalinQuercetin 7Medicinal plantsMolecular dockingIn-silico study was performed to find the pharmacodynamics, toxicity profiles and biological activities of three phytochemicals isolated from Limoniastrum feei (Plumbagenaceae). Online pharmacokinetic tools were used to estimate the potential of Quercetin, kaempferol-3-O-β-D-glucopyranoside (astragalin) and quercitin-7-O-β-D-glucopyranoside as specific drugs. Then the prediction of potential targets of these compounds were investigated using PharmMapper. Auto-Dock 4.0 software was used to investigate the different interactions of these compounds with the targets predicted earlier. The permeability of quercetin was found within the range stated by Lipinski ׳s rule of five. Hematopoietic prostaglandin (PG) D synthase (HPGDS), farnesyl diphosphate synthetase (FPPS) and the deoxycytidine kinase (DCK) were potential targets for quercetin, astragalin and quercetin 7, respectively. Quercetin showed antiallergic and anti-inflammatory activity, while astragalin and quercetin 7 were predicted to have anticancer activities. The activity of Astragalin appeared to be mediated by FPPS inhibition. The inhibition of DCK was predicted as the anticancer mechanisms of quercetin 7. The compounds showed interesting interactions and satisfactory binding energies when docked into their targets. These compounds are proposed to have activities against a variety of human aliments such as allergy, tumors, muscular dystrophy, and diabetic cataracts.Universidade de São Paulo. Faculdade de Ciências Farmacêuticas2017-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://www.revistas.usp.br/bjps/article/view/14017610.1590/s2175-97902017000300061Brazilian Journal of Pharmaceutical Sciences; Vol. 53 Núm. 3 (2017); e00061-Brazilian Journal of Pharmaceutical Sciences; v. 53 n. 3 (2017); e00061-Brazilian Journal of Pharmaceutical Sciences; Vol. 53 No. 3 (2017); e00061-2175-97901984-8250reponame:Brazilian Journal of Pharmaceutical Sciencesinstname:Universidade de São Paulo (USP)instacron:USPenghttps://www.revistas.usp.br/bjps/article/view/140176/135322Copyright (c) 2018 Brazilian Journal of Pharmaceutical Sciences (Impresso)info:eu-repo/semantics/openAccessAmmar, Ouahab2017-10-27T12:48:50Zoai:revistas.usp.br:article/140176Revistahttps://www.revistas.usp.br/bjps/indexPUBhttps://old.scielo.br/oai/scielo-oai.phpbjps@usp.br||elizabeth.igne@gmail.com2175-97901984-8250opendoar:2017-10-27T12:48:50Brazilian Journal of Pharmaceutical Sciences - Universidade de São Paulo (USP)false |
dc.title.none.fl_str_mv |
In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei |
title |
In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei |
spellingShingle |
In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei Ammar, Ouahab Limoniastrum feei/pharmacokinetics Limoniastrum feei/biological activity Quercetin Astragalin Quercetin 7 Medicinal plants Molecular docking |
title_short |
In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei |
title_full |
In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei |
title_fullStr |
In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei |
title_full_unstemmed |
In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei |
title_sort |
In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei |
author |
Ammar, Ouahab |
author_facet |
Ammar, Ouahab |
author_role |
author |
dc.contributor.author.fl_str_mv |
Ammar, Ouahab |
dc.subject.por.fl_str_mv |
Limoniastrum feei/pharmacokinetics Limoniastrum feei/biological activity Quercetin Astragalin Quercetin 7 Medicinal plants Molecular docking |
topic |
Limoniastrum feei/pharmacokinetics Limoniastrum feei/biological activity Quercetin Astragalin Quercetin 7 Medicinal plants Molecular docking |
description |
In-silico study was performed to find the pharmacodynamics, toxicity profiles and biological activities of three phytochemicals isolated from Limoniastrum feei (Plumbagenaceae). Online pharmacokinetic tools were used to estimate the potential of Quercetin, kaempferol-3-O-β-D-glucopyranoside (astragalin) and quercitin-7-O-β-D-glucopyranoside as specific drugs. Then the prediction of potential targets of these compounds were investigated using PharmMapper. Auto-Dock 4.0 software was used to investigate the different interactions of these compounds with the targets predicted earlier. The permeability of quercetin was found within the range stated by Lipinski ׳s rule of five. Hematopoietic prostaglandin (PG) D synthase (HPGDS), farnesyl diphosphate synthetase (FPPS) and the deoxycytidine kinase (DCK) were potential targets for quercetin, astragalin and quercetin 7, respectively. Quercetin showed antiallergic and anti-inflammatory activity, while astragalin and quercetin 7 were predicted to have anticancer activities. The activity of Astragalin appeared to be mediated by FPPS inhibition. The inhibition of DCK was predicted as the anticancer mechanisms of quercetin 7. The compounds showed interesting interactions and satisfactory binding energies when docked into their targets. These compounds are proposed to have activities against a variety of human aliments such as allergy, tumors, muscular dystrophy, and diabetic cataracts. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-01-01 |
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://www.revistas.usp.br/bjps/article/view/140176 10.1590/s2175-97902017000300061 |
url |
https://www.revistas.usp.br/bjps/article/view/140176 |
identifier_str_mv |
10.1590/s2175-97902017000300061 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://www.revistas.usp.br/bjps/article/view/140176/135322 |
dc.rights.driver.fl_str_mv |
Copyright (c) 2018 Brazilian Journal of Pharmaceutical Sciences (Impresso) info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Copyright (c) 2018 Brazilian Journal of Pharmaceutical Sciences (Impresso) |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Universidade de São Paulo. Faculdade de Ciências Farmacêuticas |
publisher.none.fl_str_mv |
Universidade de São Paulo. Faculdade de Ciências Farmacêuticas |
dc.source.none.fl_str_mv |
Brazilian Journal of Pharmaceutical Sciences; Vol. 53 Núm. 3 (2017); e00061- Brazilian Journal of Pharmaceutical Sciences; v. 53 n. 3 (2017); e00061- Brazilian Journal of Pharmaceutical Sciences; Vol. 53 No. 3 (2017); e00061- 2175-9790 1984-8250 reponame:Brazilian Journal of Pharmaceutical Sciences instname:Universidade de São Paulo (USP) instacron:USP |
instname_str |
Universidade de São Paulo (USP) |
instacron_str |
USP |
institution |
USP |
reponame_str |
Brazilian Journal of Pharmaceutical Sciences |
collection |
Brazilian Journal of Pharmaceutical Sciences |
repository.name.fl_str_mv |
Brazilian Journal of Pharmaceutical Sciences - Universidade de São Paulo (USP) |
repository.mail.fl_str_mv |
bjps@usp.br||elizabeth.igne@gmail.com |
_version_ |
1800222913284014080 |