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Quantum chemical analysis of MHC-peptide interactions for vaccine design

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dc.creatorAgudelo, W.Aspa
dc.creatorPatarroyo, M.Espa
dc.date.accessioned2020-05-25T23:57:04Z
dc.date.available2020-05-25T23:57:04Z
dc.date.created2010spa
dc.description.abstractThe development of an adequate immune response against pathogens is mediated by molecular interactions between different cell types. Among them, binding of antigenic peptides to the Major Histocompatibility Complex (MHC) molecule expressed on the membrane of antigen presenting cells (APCs), and their subsequent recognition by the T cell receptor have been demonstrated to be crucial for developing an adequate immune response. The present review compiles computational quantum chemistry studies about the electrostatic potential variations induced on the MHC binding region by peptide's amino acids, carried out with the aim of describing MHC-peptide binding interactions. The global idea is that the electrostatic potential can be represented in terms of a series expansion (charge, dipole, quadrupole, hexadecapole, etc.) whose three first terms provide a good local approximation to the molecular electrostatic 'landscape' and to the variations induced on such landscape by targeted modifications on the residues of the antigenic peptide. Studies carried out in four MHC class II human allele molecules, which are the most representative alleles of their corresponding haplotypes, showed that each of these molecules have conserved as well as specific electrostatic characteristics, which can be correlated at a good extent with the peptide binding profiles reported experimentally for these molecules. The information provided by such characteristics would help increase our knowledge about antigen binding and presentation, and could ultimately contribute to developing a logical and rational methodology for designing chemically synthesized, multiantigenic, subunit-based vaccines, through the application of quantum chemistry methods. © 2010 Bentham Science Publishers Ltd.eng
dc.format.mimetypeapplication/pdf
dc.identifier.doihttps://doi.org/10.2174/138955710791572488
dc.identifier.issn13895575
dc.identifier.urihttps://repository.urosario.edu.co/handle/10336/22598
dc.language.isoengspa
dc.publisherBentham Science Publishers B.V.spa
dc.relation.citationEndPage758
dc.relation.citationIssueNo. 8
dc.relation.citationStartPage746
dc.relation.citationTitleMini-Reviews in Medicinal Chemistry
dc.relation.citationVolumeVol. 10
dc.relation.ispartofMini-Reviews in Medicinal Chemistry, ISSN:13895575, Vol.10, No.8 (2010); pp. 746-758spa
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-77954717016&doi=10.2174%2f138955710791572488&partnerID=40&md5=6ac6978b14d5bf0e4423faad5bf02bacspa
dc.rights.accesRightsinfo:eu-repo/semantics/openAccess
dc.rights.accesoAbierto (Texto Completo)spa
dc.source.instnameinstname:Universidad del Rosariospa
dc.source.reponamereponame:Repositorio Institucional EdocURspa
dc.subject.keywordHla dr beta1 antigenspa
dc.subject.keywordHla dr1 antigenspa
dc.subject.keywordMajor histocompatibility antigen class 2spa
dc.subject.keywordUnclassified drugspa
dc.subject.keywordVaccinespa
dc.subject.keywordHistocompatibility antigenspa
dc.subject.keywordHla antigenspa
dc.subject.keywordPeptidespa
dc.subject.keywordProtein bindingspa
dc.subject.keywordVaccinespa
dc.subject.keywordAb initio calculationspa
dc.subject.keywordAllelespa
dc.subject.keywordAntigen bindingspa
dc.subject.keywordAntigen presentationspa
dc.subject.keywordArticlespa
dc.subject.keywordHaplotypespa
dc.subject.keywordHumanspa
dc.subject.keywordIn vitro studyspa
dc.subject.keywordMajor histocompatibility complexspa
dc.subject.keywordProtein bindingspa
dc.subject.keywordProtein interactionspa
dc.subject.keywordProtein modificationspa
dc.subject.keywordQuantum chemistryspa
dc.subject.keywordStatic electricityspa
dc.subject.keywordChemistryspa
dc.subject.keywordImmunologyspa
dc.subject.keywordQuantum theoryspa
dc.subject.keywordHistocompatibility antigensspa
dc.subject.keywordHla antigensspa
dc.subject.keywordHumansspa
dc.subject.keywordPeptidesspa
dc.subject.keywordProtein bindingspa
dc.subject.keywordQuantum theoryspa
dc.subject.keywordStatic electricityspa
dc.subject.keywordVaccinesspa
dc.subject.keywordComputational quantum chemistryspa
dc.subject.keywordHuman leukocyte antigensspa
dc.subject.keywordMajor histocompatibility complexspa
dc.subject.keywordMolecular electrostatic potentialsspa
dc.subject.keywordVaccinesspa
dc.titleQuantum chemical analysis of MHC-peptide interactions for vaccine designspa
dc.typearticleeng
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersion
dc.type.spaArtículospa
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