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Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds

2014Journal article Open access
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dc.contributor.authorAlves, Maria José
dc.contributor.authorFroufe, Hugo J.C.
dc.contributor.authorCosta, Ana F.T.
dc.contributor.authorSantos, Anabela F.
dc.contributor.authorOliveira, Liliana G.
dc.contributor.authorOsório, Sara R.M.
dc.contributor.authorAbreu, Rui M.V.
dc.contributor.authorPintado, Manuela
dc.contributor.authorFerreira, Isabel C.F.R.
dc.date.accessioned2014-07-01T09:01:19Z
dc.date.available2014-07-01T09:01:19Z
dc.date.issued2014
dc.description.abstractIn the present work, the knowledge on target proteins of standard antibiotics was extended to antimicrobial mushroom compounds. Docking studies were performed for 34 compounds in order to evaluate their affinity to bacterial proteins that are known targets for some antibiotics with different mechanism of action: inhibitors of cell wall synthesis, inhibitors of protein synthesis, inhibitors of nucleic acids synthesis and antimetabolites. After validation of the molecular docking approach, virtual screening of all the compounds was performed against penicillin binding protein 1a (PBP1a), alanine racemase (Alr), D-alanyl-D-alanine synthetase (Ddl), isoleucyl-tRNA sinthetase (IARS), DNA gyrase subunit B, topoisomerase IV (TopoIV), dihydropteroate synthetase (DHPS) and dihydrofolate reductase (DHFR) using AutoDock4. Overall, it seems that for the selected mushroom compounds (namely, enokipodins, ganomycins and austrocortiluteins) the main mechanism of the action is the inhibition of cell wall synthesis, being Alr and Ddl probable protein targets.por
dc.identifier.citationAlves, Maria José; Froufe, Hugo J.C.; Costa, Ana F.T.; Santos, Anabela F.; Oliveira, Liliana G.; Osório, Sara R.M.; Abreu, Rui M.V.; Pintado, Manuela; Ferreira, Isabel C.F.R. (2014). Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds. Molecules, ISSN 1420-3049. 19:2, p. 1672-1684por
dc.identifier.doi10.3390/molecules19021672
dc.identifier.issn1420-3049
dc.identifier.urihttp://hdl.handle.net/10198/9801
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherMDPIpor
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.relationStrategic Project - LA 16 - 2011-2012
dc.subjectMushroomspor
dc.subjectAntimicrobial compoundspor
dc.subjectAntibioticspor
dc.subjectTarget proteinspor
dc.subjectDocking studiespor
dc.titleDocking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compoundspor
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.awardTitleStrategic Project - LA 16 - 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.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/PEst-OE%2FEQB%2FLA0016%2F2011/PT
oaire.citation.endPage1684por
oaire.citation.startPage1672por
oaire.citation.titleMoleculespor
oaire.citation.volume19por
oaire.fundingStream5876-PPCDTI
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
person.familyNameAlves
person.familyNameAbreu
person.familyNameFerreira
person.givenNameMaria José
person.givenNameRui M.V.
person.givenNameIsabel C.F.R.
person.identifier144781
person.identifier.ciencia-idD618-B3A9-D312
person.identifier.ciencia-id0F19-0DE2-12A2
person.identifier.ciencia-id9418-CF95-9919
person.identifier.orcid0000-0001-8506-4393
person.identifier.orcid0000-0002-7745-8015
person.identifier.orcid0000-0003-4910-4882
person.identifier.ridM-6624-2016
person.identifier.ridE-8500-2013
person.identifier.scopus-author-id16400584800
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.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
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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