Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds
Autor(a) principal: | |
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Data de Publicação: | 2014 |
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/10198/9801 |
Resumo: | In 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. |
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Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compoundsMushroomsAntimicrobial compoundsAntibioticsTarget proteinsDocking studiesIn 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.MDPIBiblioteca Digital do IPBAlves, Maria JoséFroufe, Hugo J.C.Costa, Ana F.T.Santos, Anabela F.Oliveira, Liliana G.Osório, Sara R.M.Abreu, Rui M.V.Pintado, ManuelaFerreira, Isabel C.F.R.2014-07-01T09:01:19Z20142014-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10198/9801engAlves, 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. 1672-16841420-304910.3390/molecules19021672info: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:RCAAP2023-11-21T10:23:32Zoai:bibliotecadigital.ipb.pt:10198/9801Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T23:00:52.991619Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds |
title |
Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds |
spellingShingle |
Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds Alves, Maria José Mushrooms Antimicrobial compounds Antibiotics Target proteins Docking studies |
title_short |
Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds |
title_full |
Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds |
title_fullStr |
Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds |
title_full_unstemmed |
Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds |
title_sort |
Docking studies in target proteins involved in mechanisms of antibacterial action: extending the knowledge on standard antibiotics to mushrooms antimicrobial compounds |
author |
Alves, Maria José |
author_facet |
Alves, 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. |
author_role |
author |
author2 |
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. |
author2_role |
author author author author author author author author |
dc.contributor.none.fl_str_mv |
Biblioteca Digital do IPB |
dc.contributor.author.fl_str_mv |
Alves, 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. |
dc.subject.por.fl_str_mv |
Mushrooms Antimicrobial compounds Antibiotics Target proteins Docking studies |
topic |
Mushrooms Antimicrobial compounds Antibiotics Target proteins Docking studies |
description |
In 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. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-07-01T09:01:19Z 2014 2014-01-01T00:00:00Z |
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/10198/9801 |
url |
http://hdl.handle.net/10198/9801 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Alves, 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. 1672-1684 1420-3049 10.3390/molecules19021672 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
MDPI |
publisher.none.fl_str_mv |
MDPI |
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 |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799135238036652032 |