Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms.
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10198/6032 |
Resumo: | Mushrooms represent an unlimited source of compounds with antitumor and immunostimulating properties and mushroom intake as been shown to reduce the risk of breast cancer. A large number of LMW (low molecular weight) compounds present in mushrooms have been identified including: phenolic acids, flavonoids, tocopherols, carotenoids, sugars and fatty acids. In order to evaluate which wild mushroom LMW compounds may be involved in anti-breast cancer activity we selected a representative dataset of 43 LMW compounds and performed molecular docking against 3 known protein targets involved in breast cancer (Aromatase, Estrone Sulfatase and 17β-HSD-1) using AutoDock4 as docking software. The estimated inhibition constants for all LMW compounds were determined and the potential structure-activity relationships for the compounds with the best estimated inhibition constants are discussed for each compound family. 4-O-caffeoylquinic, naringin and lycopene stand out as the top ranked potential inhibitors for Aromatase, Estrone Sulfatase and 17β-HSD1, respectively, and the 3-D docked conformation for these compounds are discussed in detail. This information provides several interesting starting points for further development of Aromatase, Estrone Sulfatase and 17β-HSD1 inhibitors. |
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Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms.MushroomsNutraceuticalsBreast cancerMolecular dockingAutoDock4Mushrooms represent an unlimited source of compounds with antitumor and immunostimulating properties and mushroom intake as been shown to reduce the risk of breast cancer. A large number of LMW (low molecular weight) compounds present in mushrooms have been identified including: phenolic acids, flavonoids, tocopherols, carotenoids, sugars and fatty acids. In order to evaluate which wild mushroom LMW compounds may be involved in anti-breast cancer activity we selected a representative dataset of 43 LMW compounds and performed molecular docking against 3 known protein targets involved in breast cancer (Aromatase, Estrone Sulfatase and 17β-HSD-1) using AutoDock4 as docking software. The estimated inhibition constants for all LMW compounds were determined and the potential structure-activity relationships for the compounds with the best estimated inhibition constants are discussed for each compound family. 4-O-caffeoylquinic, naringin and lycopene stand out as the top ranked potential inhibitors for Aromatase, Estrone Sulfatase and 17β-HSD1, respectively, and the 3-D docked conformation for these compounds are discussed in detail. This information provides several interesting starting points for further development of Aromatase, Estrone Sulfatase and 17β-HSD1 inhibitors.Taylor & FrancisBiblioteca Digital do IPBFroufe, Hugo J.C.Abreu, Rui M.V.Ferreira, Isabel C.F.R.2011-08-23T10:05:14Z20112011-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfapplication/pdfhttp://hdl.handle.net/10198/6032engFroufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.R.R. (2011). Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. SAR and QSAR Environmental Research. ISSN 1062-936X. 22:3-4, p. 315-3281062-936X10.1080/1062936X.2011.569897info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-01-16T12:09:07ZPortal AgregadorONG |
dc.title.none.fl_str_mv |
Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. |
title |
Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. |
spellingShingle |
Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. Froufe, Hugo J.C. Mushrooms Nutraceuticals Breast cancer Molecular docking AutoDock4 |
title_short |
Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. |
title_full |
Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. |
title_fullStr |
Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. |
title_full_unstemmed |
Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. |
title_sort |
Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. |
author |
Froufe, Hugo J.C. |
author_facet |
Froufe, Hugo J.C. Abreu, Rui M.V. Ferreira, Isabel C.F.R. |
author_role |
author |
author2 |
Abreu, Rui M.V. Ferreira, Isabel C.F.R. |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Biblioteca Digital do IPB |
dc.contributor.author.fl_str_mv |
Froufe, Hugo J.C. Abreu, Rui M.V. Ferreira, Isabel C.F.R. |
dc.subject.por.fl_str_mv |
Mushrooms Nutraceuticals Breast cancer Molecular docking AutoDock4 |
topic |
Mushrooms Nutraceuticals Breast cancer Molecular docking AutoDock4 |
description |
Mushrooms represent an unlimited source of compounds with antitumor and immunostimulating properties and mushroom intake as been shown to reduce the risk of breast cancer. A large number of LMW (low molecular weight) compounds present in mushrooms have been identified including: phenolic acids, flavonoids, tocopherols, carotenoids, sugars and fatty acids. In order to evaluate which wild mushroom LMW compounds may be involved in anti-breast cancer activity we selected a representative dataset of 43 LMW compounds and performed molecular docking against 3 known protein targets involved in breast cancer (Aromatase, Estrone Sulfatase and 17β-HSD-1) using AutoDock4 as docking software. The estimated inhibition constants for all LMW compounds were determined and the potential structure-activity relationships for the compounds with the best estimated inhibition constants are discussed for each compound family. 4-O-caffeoylquinic, naringin and lycopene stand out as the top ranked potential inhibitors for Aromatase, Estrone Sulfatase and 17β-HSD1, respectively, and the 3-D docked conformation for these compounds are discussed in detail. This information provides several interesting starting points for further development of Aromatase, Estrone Sulfatase and 17β-HSD1 inhibitors. |
publishDate |
2011 |
dc.date.none.fl_str_mv |
2011-08-23T10:05:14Z 2011 2011-01-01T00:00:00Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10198/6032 |
url |
http://hdl.handle.net/10198/6032 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.R.R. (2011). Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. SAR and QSAR Environmental Research. ISSN 1062-936X. 22:3-4, p. 315-328 1062-936X 10.1080/1062936X.2011.569897 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Taylor & Francis |
publisher.none.fl_str_mv |
Taylor & Francis |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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repository.mail.fl_str_mv |
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1777301836636618752 |