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Virtual screening of low molecular weight mushrooms compounds as potential Mdm2 inhibitors.

2013Journal article Open access
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dc.contributor.authorFroufe, Hugo J.C.
dc.contributor.authorAbreu, Rui M.V.
dc.contributor.authorFerreira, Isabel C.F.R.
dc.date.accessioned2013-04-02T13:59:48Z
dc.date.available2013-04-02T13:59:48Z
dc.date.issued2013
dc.description.abstractIn some human cancer cases, the activity of p53 is inhibited by overexpressed Mdm2. Mdm2 acts as an ubiquitin ligase, resulting in p53 ubiquitination and subsequent p53 proteasomal degradation. The disruption of the Mdm2-p53 interaction using small-molecule inhibitors is recognized as a promising strategy for anticancer drug design. Mushrooms are an important source of powerful compounds with antitumor properties. In this study, we present the first virtual screening of low molecular weight compounds present in mushroom as potential Mdm2 inhibitors. A re-docking and cross-docking method was used to validate the virtual screening protocol. The steroids: ganoderic acids X (Ki=16nM), Y (Ki=22nM) and F (Ki=69nM); 5,6-epoxy-24(R)-methylcholesta-7,22-dien-3β-ol (Ki=74nM) and polyporenic acid C (Ki=59nM) stand out as the top ranked potential inhibitors of Mdm2. The docking pose of the most promising compounds were carefully analysed and the information provided shows several interesting starting points for further development of Mdm2 inhibitors.por
dc.identifier.citationFroufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R. (2013). Virtual screening of low molecular weight mushrooms compounds as potential Mdm2 inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry. ISSN 1475-6374. 28:3, p. 569-575por
dc.identifier.doi10.3109/14756366.2012.658787
dc.identifier.issn1475-6366
dc.identifier.urihttp://hdl.handle.net/10198/8308
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherInformaHealthcarepor
dc.relationPortuguese Wild Mushrooms: Chemical characterization and functional study of antiproliferative and proapoptotic properties in cancer cell lines
dc.relationStrategic Project - UI 690 - 2011-2012
dc.subjectMushroomspor
dc.subjectMdm2por
dc.subjectCancerpor
dc.subjectDockingpor
dc.subjectAutoDock Vinapor
dc.titleVirtual screening of low molecular weight mushrooms compounds as potential Mdm2 inhibitors.por
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitlePortuguese Wild Mushrooms: Chemical characterization and functional study of antiproliferative and proapoptotic properties in cancer cell lines
oaire.awardTitleStrategic Project - UI 690 - 2011-2012
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876-PPCDTI/PTDC%2FAGR-ALI%2F110062%2F2009/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/PEst-OE%2FAGR%2FUI0690%2F2011/PT
oaire.citation.endPage575por
oaire.citation.issue3por
oaire.citation.startPage569por
oaire.citation.titleJournal of Enzyme Inhibition and Medicinal Chemistrypor
oaire.citation.volume28por
oaire.fundingStream5876-PPCDTI
oaire.fundingStream6817 - DCRRNI ID
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.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspor
rcaap.typearticlepor
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relation.isAuthorOfPublicationbd0d1537-2e03-41fb-b27a-140af9c35db8
relation.isAuthorOfPublication.latestForDiscoverybd0d1537-2e03-41fb-b27a-140af9c35db8
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