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ChemT, an open-source software for building template-based chemical libraries

2011Journal article Restricted access
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dc.contributor.authorAbreu, Rui M.V.
dc.contributor.authorFroufe, Hugo J.C.
dc.contributor.authorDaniel, Pedro O.M.
dc.contributor.authorQueiroz, Maria João R.P.
dc.contributor.authorFerreira, Isabel C.F.R.
dc.date.accessioned2011-10-25T09:57:17Z
dc.date.available2011-10-25T09:57:17Z
dc.date.issued2011
dc.description.abstractMushrooms 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.por
dc.identifier.citationAbreu, Rui M. V.; Froufe, Hugo J. C.; Daniel, Pedro O.M.; Queiroz, Maria-João R. P.; Ferreira, Isabel C.F.R. (2011). ChemT, an open-source software for building template-based chemical libraries. SAR and QSAR Environmental Research. ISSN 1029-046X. 22:5-6, p. 603-610por
dc.identifier.doi10.1080/1062936X.2011.604097
dc.identifier.issn1029-046X
dc.identifier.urihttp://hdl.handle.net/10198/6231
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherTaylor & Francispor
dc.subjectMushroomspor
dc.subjectNutraceuticalspor
dc.subjectBreast cancerpor
dc.subjectMolecular Dockingpor
dc.subjectAutoDock4por
dc.titleChemT, an open-source software for building template-based chemical librariespor
dc.typejournal article
dspace.entity.typePublication
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876-PPCDTI/PTDC%2FQUI-QUI%2F111060%2F2009/PT
oaire.citation.endPage610por
oaire.citation.issue22por
oaire.citation.startPage603por
oaire.citation.titleSAR and QSAR Environmental Researchpor
oaire.fundingStream5876-PPCDTI
person.familyNameAbreu
person.familyNameFerreira
person.givenNameRui M.V.
person.givenNameIsabel C.F.R.
person.identifier144781
person.identifier.ciencia-id0F19-0DE2-12A2
person.identifier.ciencia-id9418-CF95-9919
person.identifier.orcid0000-0002-7745-8015
person.identifier.orcid0000-0003-4910-4882
person.identifier.ridE-8500-2013
person.identifier.scopus-author-id7003290613
person.identifier.scopus-author-id36868826600
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublicationcadb03a4-5e60-4745-b35f-fc3a97c071bc
relation.isAuthorOfPublicationbd0d1537-2e03-41fb-b27a-140af9c35db8
relation.isAuthorOfPublication.latestForDiscoverycadb03a4-5e60-4745-b35f-fc3a97c071bc
relation.isProjectOfPublication9b495104-c0da-42f7-a1cf-3dd890babd69
relation.isProjectOfPublication.latestForDiscovery9b495104-c0da-42f7-a1cf-3dd890babd69

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