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dc.contributor.author
Jamal, Syed Babar
dc.contributor.author
Hassan, Syed Shah
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Tiwari, Sandeep
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Viana, Marcus V.
dc.contributor.author
De Jesus Benevides, Leandro
dc.contributor.author
Ullah, Asad
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Turjanski, Adrian
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Barh, Debmalya
dc.contributor.author
Ghosh, Preetam
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Costa, Daniela Arruda
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Silva, Artur
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Röttger, Richard
dc.contributor.author
Baumbach, Jan
dc.contributor.author
Azevedo, Vasco A. C.
dc.date.available
2018-08-13T14:42:07Z
dc.date.issued
2017-10
dc.identifier.citation
Jamal, Syed Babar; Hassan, Syed Shah; Tiwari, Sandeep; Viana, Marcus V.; De Jesus Benevides, Leandro; et al.; An integrative in-silico approach for therapeutic target identification in the human pathogen Corynebacterium diphtheriae; Public Library of Science; Plos One; 12; 10; 10-2017; 1-25
dc.identifier.issn
1932-6203
dc.identifier.uri
http://hdl.handle.net/11336/55100
dc.description.abstract
Corynebacterium diphtheriae (Cd) is a Gram-positive human pathogen responsible for diphtheria infection and once regarded for high mortalities worldwide. The fatality gradually decreased with improved living standards and further alleviated when many immunization programs were introduced. However, numerous drug-resistant strains emerged recently that consequently decreased the efficacy of current therapeutics and vaccines, thereby obliging the scientific community to start investigating new therapeutic targets in pathogenic microorganisms. In this study, our contributions include the prediction of modelome of 13 C. diphtheriae strains, using the MHOLline workflow. A set of 463 conserved proteins were identified by combining the results of pangenomics based core-genome and core-modelome analyses. Further, using subtractive proteomics and modelomics approaches for target identification, a set of 23 proteins was selected as essential for the bacteria. Considering human as a host, eight of these proteins (glpX, nusB, rpsH, hisE, smpB, bioB, DIP1084, and DIP0983) were considered as essential and non-host homologs, and have been subjected to virtual screening using four different compound libraries (extracted from the ZINC database, plant-derived natural compounds and Di-terpenoid Iso-steviol derivatives). The proposed ligand molecules showed favorable interactions, lowered energy values and high complementarity with the predicted targets. Our proposed approach expedites the selection of C. diphtheriae putative proteins for broad-spectrum development of novel drugs and vaccines, owing to the fact that some of these targets have already been identified and validated in other organisms.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Public Library of Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Bioinformatica
dc.subject
Genomica
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Otras Ciencias Biológicas
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Ciencias Biológicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
An integrative in-silico approach for therapeutic target identification in the human pathogen Corynebacterium diphtheriae
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-07-11T15:03:28Z
dc.journal.volume
12
dc.journal.number
10
dc.journal.pagination
1-25
dc.journal.pais
Estados Unidos
dc.journal.ciudad
San Francisco
dc.description.fil
Fil: Jamal, Syed Babar. Universidade Federal de Minas Gerais; Brasil
dc.description.fil
Fil: Hassan, Syed Shah. Universidade Federal de Minas Gerais; Brasil. University Peshawar; Pakistán
dc.description.fil
Fil: Tiwari, Sandeep. Universidade Federal de Minas Gerais; Brasil
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Fil: Viana, Marcus V.. Universidade Federal de Minas Gerais; Brasil
dc.description.fil
Fil: De Jesus Benevides, Leandro. Universidade Federal de Minas Gerais; Brasil
dc.description.fil
Fil: Ullah, Asad. University Peshawar; Pakistán
dc.description.fil
Fil: Turjanski, Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Biológica; Argentina
dc.description.fil
Fil: Barh, Debmalya. Institute Of Integrative Omics And Applied Biotechnology; India
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Fil: Ghosh, Preetam. Virginia Commonwealth University; Estados Unidos
dc.description.fil
Fil: Costa, Daniela Arruda. Universidade Federal de Minas Gerais; Brasil
dc.description.fil
Fil: Silva, Artur. Universidade Federal do Pará; Brasil
dc.description.fil
Fil: Röttger, Richard. University of Southern Denmark; Dinamarca
dc.description.fil
Fil: Baumbach, Jan. University of Southern Denmark; Dinamarca
dc.description.fil
Fil: Azevedo, Vasco A. C.. Universidade Federal de Minas Gerais; Brasil
dc.journal.title
Plos One
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1371/journal.pone.0186401
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0186401
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