Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis
Autor(a) principal: | |
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Data de Publicação: | 2014 |
Outros Autores: | , , , , , , , , , , , , , , , , , , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFPA |
Texto Completo: | https://repositorio.ufpa.br/jspui/handle/2011/15635 |
Resumo: | Corynebacterium pseudotuberculosis (Cp) is a pathogenic bacterium that causes caseous lymphadenitis (CLA), ulcerative lymphangitis, mastitis, and edematous to a broad spectrum of hosts, including ruminants, thereby threatening economic and dairy industries worldwide. Currently there is no effective drug or vaccine available against Cp. To identify new targets, we adopted a novel integrative strategy, which began with the prediction of the modelome (tridimensional protein structures for the proteome of an organism, generated through comparative modeling) for 15 previously sequenced C. pseudotuberculosis strains. This pan-modelomics approach identified a set of 331 conserved proteins having 95-100% intra-species sequence similarity. Next, we combined subtractive proteomics and modelomics to reveal a set of 10 Cp proteins, which may be essential for the bacteria. Of these, 4 proteins (tcsR, mtrA, nrdI, and ispH) were essential and non-host homologs (considering man, horse, cow and sheep as hosts) and satisfied all criteria of being putative targets. Additionally, we subjected these 4 proteins to virtual screening of a drug-like compound library. In all cases, molecules predicted to form favorable interactions and which showed high complementarity to the target were found among the top ranking compounds. The remaining 6 essential proteins (adk, gapA, glyA, fumC, gnd, and aspA) have homologs in the host proteomes. Their active site cavities were compared to the respective cavities in host proteins. We propose that some of these proteins can be selectively targeted using structure-based drug design approaches (SBDD). Our results facilitate the selection of C. pseudotuberculosis putative proteins for developing broad-spectrum novel drugs and vaccines. A few of the targets identified here have been validated in other microorganisms, suggesting that our modelome strategy is effective and can also be applicable to other pathogens. |
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2023-05-30T15:27:20Z2023-05-30T15:27:20Z2014HASSAN, Syed Shah et al. Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis. BMC Genomics, online, v. 15, n. S3, p. 1-19, 2019. Supl. 7. DOI: https://doi.org/10.1186/1471-2164-15-S7-S3. Disponível em: http://repositorio.ufpa.br/jspui/handle/2011/15635. Acesso em:.1471-2164https://repositorio.ufpa.br/jspui/handle/2011/1563510.1186/1471-2164-15-S7-S3Corynebacterium pseudotuberculosis (Cp) is a pathogenic bacterium that causes caseous lymphadenitis (CLA), ulcerative lymphangitis, mastitis, and edematous to a broad spectrum of hosts, including ruminants, thereby threatening economic and dairy industries worldwide. Currently there is no effective drug or vaccine available against Cp. To identify new targets, we adopted a novel integrative strategy, which began with the prediction of the modelome (tridimensional protein structures for the proteome of an organism, generated through comparative modeling) for 15 previously sequenced C. pseudotuberculosis strains. This pan-modelomics approach identified a set of 331 conserved proteins having 95-100% intra-species sequence similarity. Next, we combined subtractive proteomics and modelomics to reveal a set of 10 Cp proteins, which may be essential for the bacteria. Of these, 4 proteins (tcsR, mtrA, nrdI, and ispH) were essential and non-host homologs (considering man, horse, cow and sheep as hosts) and satisfied all criteria of being putative targets. Additionally, we subjected these 4 proteins to virtual screening of a drug-like compound library. In all cases, molecules predicted to form favorable interactions and which showed high complementarity to the target were found among the top ranking compounds. The remaining 6 essential proteins (adk, gapA, glyA, fumC, gnd, and aspA) have homologs in the host proteomes. Their active site cavities were compared to the respective cavities in host proteins. We propose that some of these proteins can be selectively targeted using structure-based drug design approaches (SBDD). Our results facilitate the selection of C. pseudotuberculosis putative proteins for developing broad-spectrum novel drugs and vaccines. A few of the targets identified here have been validated in other microorganisms, suggesting that our modelome strategy is effective and can also be applicable to other pathogens.Submitted by Edisangela Bastos (edisangela@ufpa.br) on 2023-05-30T15:27:08Z No. of bitstreams: 2 1471-2164-15-S7-S3 (1).pdf: 771987 bytes, checksum: af6f41e6c293691baab3131216d9ddba (MD5) license_rdf: 811 bytes, checksum: e39d27027a6cc9cb039ad269a5db8e34 (MD5)Approved for entry into archive by Edisangela Bastos (edisangela@ufpa.br) on 2023-05-30T15:27:20Z (GMT) No. of bitstreams: 2 1471-2164-15-S7-S3 (1).pdf: 771987 bytes, checksum: af6f41e6c293691baab3131216d9ddba (MD5) license_rdf: 811 bytes, checksum: e39d27027a6cc9cb039ad269a5db8e34 (MD5)Made available in DSpace on 2023-05-30T15:27:20Z (GMT). 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Universidade Federal do ParáengBioMed Central LtdReino UnidoBMC Genomicshttp://creativecommons.org/licenses/by-nc-nd/3.0/br/info:eu-repo/semantics/openAccessCorynebacterium pseudotuberculosisProteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosisinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article15119http://lattes.cnpq.br/2882537281050009http://lattes.cnpq.br/2419194183390541http://lattes.cnpq.br/1991446268436258http://lattes.cnpq.br/3196781096279613http://lattes.cnpq.br/9409728428274994http://lattes.cnpq.br/http://lattes.cnpq.br/4393381414254469http://lattes.cnpq.br/6389878370640685http://lattes.cnpq.br/5634819738325059http://lattes.cnpq.br/8793222334599763http://lattes.cnpq.br/7384318885814123http://lattes.cnpq.br/2484200467965399http://lattes.cnpq.br/http://lattes.cnpq.br/http://lattes.cnpq.br/http://lattes.cnpq.br/9198272608157135http://lattes.cnpq.br/7642043789034070http://lattes.cnpq.br/9326996169562214http://lattes.cnpq.br/http://lattes.cnpq.br/1020477751003832http://lattes.cnpq.br/7569627567234135HASSAN, Syed ShahTIWARI, SandeepGUIMARÃES, Luís CarlosBACHA, Syed Babar JamalFOLADOR, Edson LuizSHARMA, Neha BarveSOARES, Siomar de CastroALMEIDA, Sintia Silva deALI, AmjadISLAM, ArshadPÓVOA, Fabiana DiasABREU, Vinicius Augusto Carvalho deJAIN, NehaFERREIRA, Rafaela SalgadoBHATTACHARYA, AntaripaJUNEJA, LuckyMIYOSHI, AndersonSILVA, Artur Luiz da Costa daBARH, DebmalyaTURJANSKI, Adrian GustavoAZEVEDO, Vasco Ariston de Carvalhohttps://orcid.orghttps://orcid.org/0000-0002-8554-1660https://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.org/0000-0001-7299-3724https://orcid.org/0000-0003-0270-9059https://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.orghttps://orcid.org/0000-0002-4775-2280https://orcid.org/0000-0002-4775-2280reponame:Repositório Institucional da UFPAinstname:Universidade Federal do Pará (UFPA)instacron:UFPAORIGINALArticle_ProteomeScaleComparative.pdfArticle_ProteomeScaleComparative.pdfapplication/pdf771987https://repositorio.ufpa.br/oai/bitstream/2011/15635/1/Article_ProteomeScaleComparative.pdfaf6f41e6c293691baab3131216d9ddbaMD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; 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dc.title.pt_BR.fl_str_mv |
Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis |
title |
Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis |
spellingShingle |
Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis HASSAN, Syed Shah Corynebacterium pseudotuberculosis |
title_short |
Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis |
title_full |
Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis |
title_fullStr |
Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis |
title_full_unstemmed |
Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis |
title_sort |
Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis |
author |
HASSAN, Syed Shah |
author_facet |
HASSAN, Syed Shah TIWARI, Sandeep GUIMARÃES, Luís Carlos BACHA, Syed Babar Jamal FOLADOR, Edson Luiz SHARMA, Neha Barve SOARES, Siomar de Castro ALMEIDA, Sintia Silva de ALI, Amjad ISLAM, Arshad PÓVOA, Fabiana Dias ABREU, Vinicius Augusto Carvalho de JAIN, Neha FERREIRA, Rafaela Salgado BHATTACHARYA, Antaripa JUNEJA, Lucky MIYOSHI, Anderson SILVA, Artur Luiz da Costa da BARH, Debmalya TURJANSKI, Adrian Gustavo AZEVEDO, Vasco Ariston de Carvalho https://orcid.org https://orcid.org/0000-0002-8554-1660 https://orcid.org/0000-0001-7299-3724 https://orcid.org/0000-0003-0270-9059 https://orcid.org/0000-0002-4775-2280 |
author_role |
author |
author2 |
TIWARI, Sandeep GUIMARÃES, Luís Carlos BACHA, Syed Babar Jamal FOLADOR, Edson Luiz SHARMA, Neha Barve SOARES, Siomar de Castro ALMEIDA, Sintia Silva de ALI, Amjad ISLAM, Arshad PÓVOA, Fabiana Dias ABREU, Vinicius Augusto Carvalho de JAIN, Neha FERREIRA, Rafaela Salgado BHATTACHARYA, Antaripa JUNEJA, Lucky MIYOSHI, Anderson SILVA, Artur Luiz da Costa da BARH, Debmalya TURJANSKI, Adrian Gustavo AZEVEDO, Vasco Ariston de Carvalho https://orcid.org https://orcid.org/0000-0002-8554-1660 https://orcid.org/0000-0001-7299-3724 https://orcid.org/0000-0003-0270-9059 https://orcid.org/0000-0002-4775-2280 |
author2_role |
author author author author author author author author author author author author author author author author author author author author author author author author author |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/2882537281050009 http://lattes.cnpq.br/2419194183390541 http://lattes.cnpq.br/1991446268436258 http://lattes.cnpq.br/3196781096279613 http://lattes.cnpq.br/9409728428274994 http://lattes.cnpq.br/ http://lattes.cnpq.br/4393381414254469 http://lattes.cnpq.br/6389878370640685 http://lattes.cnpq.br/5634819738325059 http://lattes.cnpq.br/8793222334599763 http://lattes.cnpq.br/7384318885814123 http://lattes.cnpq.br/2484200467965399 http://lattes.cnpq.br/ http://lattes.cnpq.br/ http://lattes.cnpq.br/ http://lattes.cnpq.br/9198272608157135 http://lattes.cnpq.br/7642043789034070 http://lattes.cnpq.br/9326996169562214 http://lattes.cnpq.br/ http://lattes.cnpq.br/1020477751003832 http://lattes.cnpq.br/7569627567234135 |
dc.contributor.author.fl_str_mv |
HASSAN, Syed Shah TIWARI, Sandeep GUIMARÃES, Luís Carlos BACHA, Syed Babar Jamal FOLADOR, Edson Luiz SHARMA, Neha Barve SOARES, Siomar de Castro ALMEIDA, Sintia Silva de ALI, Amjad ISLAM, Arshad PÓVOA, Fabiana Dias ABREU, Vinicius Augusto Carvalho de JAIN, Neha FERREIRA, Rafaela Salgado BHATTACHARYA, Antaripa JUNEJA, Lucky MIYOSHI, Anderson SILVA, Artur Luiz da Costa da BARH, Debmalya TURJANSKI, Adrian Gustavo AZEVEDO, Vasco Ariston de Carvalho https://orcid.org https://orcid.org/0000-0002-8554-1660 https://orcid.org https://orcid.org https://orcid.org https://orcid.org https://orcid.org/0000-0001-7299-3724 https://orcid.org/0000-0003-0270-9059 https://orcid.org https://orcid.org https://orcid.org https://orcid.org https://orcid.org https://orcid.org https://orcid.org https://orcid.org https://orcid.org https://orcid.org https://orcid.org https://orcid.org/0000-0002-4775-2280 https://orcid.org/0000-0002-4775-2280 |
dc.subject.eng.fl_str_mv |
Corynebacterium pseudotuberculosis |
topic |
Corynebacterium pseudotuberculosis |
description |
Corynebacterium pseudotuberculosis (Cp) is a pathogenic bacterium that causes caseous lymphadenitis (CLA), ulcerative lymphangitis, mastitis, and edematous to a broad spectrum of hosts, including ruminants, thereby threatening economic and dairy industries worldwide. Currently there is no effective drug or vaccine available against Cp. To identify new targets, we adopted a novel integrative strategy, which began with the prediction of the modelome (tridimensional protein structures for the proteome of an organism, generated through comparative modeling) for 15 previously sequenced C. pseudotuberculosis strains. This pan-modelomics approach identified a set of 331 conserved proteins having 95-100% intra-species sequence similarity. Next, we combined subtractive proteomics and modelomics to reveal a set of 10 Cp proteins, which may be essential for the bacteria. Of these, 4 proteins (tcsR, mtrA, nrdI, and ispH) were essential and non-host homologs (considering man, horse, cow and sheep as hosts) and satisfied all criteria of being putative targets. Additionally, we subjected these 4 proteins to virtual screening of a drug-like compound library. In all cases, molecules predicted to form favorable interactions and which showed high complementarity to the target were found among the top ranking compounds. The remaining 6 essential proteins (adk, gapA, glyA, fumC, gnd, and aspA) have homologs in the host proteomes. Their active site cavities were compared to the respective cavities in host proteins. We propose that some of these proteins can be selectively targeted using structure-based drug design approaches (SBDD). Our results facilitate the selection of C. pseudotuberculosis putative proteins for developing broad-spectrum novel drugs and vaccines. A few of the targets identified here have been validated in other microorganisms, suggesting that our modelome strategy is effective and can also be applicable to other pathogens. |
publishDate |
2014 |
dc.date.issued.fl_str_mv |
2014 |
dc.date.accessioned.fl_str_mv |
2023-05-30T15:27:20Z |
dc.date.available.fl_str_mv |
2023-05-30T15:27:20Z |
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.citation.fl_str_mv |
HASSAN, Syed Shah et al. Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis. BMC Genomics, online, v. 15, n. S3, p. 1-19, 2019. Supl. 7. DOI: https://doi.org/10.1186/1471-2164-15-S7-S3. Disponível em: http://repositorio.ufpa.br/jspui/handle/2011/15635. Acesso em:. |
dc.identifier.uri.fl_str_mv |
https://repositorio.ufpa.br/jspui/handle/2011/15635 |
dc.identifier.issn.pt_BR.fl_str_mv |
1471-2164 |
dc.identifier.doi.pt_BR.fl_str_mv |
10.1186/1471-2164-15-S7-S3 |
identifier_str_mv |
HASSAN, Syed Shah et al. Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis. BMC Genomics, online, v. 15, n. S3, p. 1-19, 2019. Supl. 7. DOI: https://doi.org/10.1186/1471-2164-15-S7-S3. Disponível em: http://repositorio.ufpa.br/jspui/handle/2011/15635. Acesso em:. 1471-2164 10.1186/1471-2164-15-S7-S3 |
url |
https://repositorio.ufpa.br/jspui/handle/2011/15635 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.ispartof.pt_BR.fl_str_mv |
BMC Genomics |
dc.rights.driver.fl_str_mv |
http://creativecommons.org/licenses/by-nc-nd/3.0/br/ info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
http://creativecommons.org/licenses/by-nc-nd/3.0/br/ |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
BioMed Central Ltd |
dc.publisher.country.fl_str_mv |
Reino Unido |
publisher.none.fl_str_mv |
BioMed Central Ltd |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional da UFPA instname:Universidade Federal do Pará (UFPA) instacron:UFPA |
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UFPA |
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collection |
Repositório Institucional da UFPA |
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