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

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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.relationNew antitumor and antiangiogenic heterocyclic compounds: synthesis, molecular modeling, screening of enzymatic inhibition and studies in tumor and endothelial cell lines with tyrosine kinase membrane receptors as targets
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.awardNumberPTDC/QUI-QUI/111060/2009
oaire.awardTitleNew antitumor and antiangiogenic heterocyclic compounds: synthesis, molecular modeling, screening of enzymatic inhibition and studies in tumor and endothelial cell lines with tyrosine kinase membrane receptors as targets
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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