Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens

 

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dc.contributor.advisor Kuttel, Michelle Mary en_ZA
dc.contributor.advisor Ravenscroft, Neil en_ZA
dc.contributor.author Mathai, Neann Sarah en_ZA
dc.date.accessioned 2014-08-20T19:41:53Z
dc.date.available 2014-08-20T19:41:53Z
dc.date.issued 2013 en_ZA
dc.identifier.citation Mathai, N. 2013. Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens. University of Cape Town. en_ZA
dc.identifier.uri http://hdl.handle.net/11427/6641
dc.description.abstract In this thesis, a systematic study of the structural characterization of the capsular polysaccharides of Streptococcus pneumoniae is conducted using Molecular Modelling methods. S.pneumoniae causes invasive pneumococcal disease (IPD), a leading cause of death in children under five. The serotypes in group 6 are amongst the most common of IPD causing serotypes. We performed structural characterization of serogroup 6 to understand the structural relationships between serotypes 6A, 6B, 6C and 6D in an attempt to understand the cross protection seen within the group. The 6B saccharide has been included in the early conjugate vaccine (PCV-7), and has shown to elicit protection against the 6B as well as some cross-protection against 6A. 6A has since been included in the latter conjugate vaccines in the hopes of eliciting stronger protection against 6A and 6C. Molecular Dynamics simulations were used to investigate the conformations of oligosaccharides with the aim of elucidating a conformational rationale for why small changes in the carbohydrate primary structure result in variable efficacy. We began by examining the Potential of Mean Force (PMF) plots of the disaccharide subunits which make up the Serogroup 6 oligosaccharides. The PMFs showed the free energy profiles along the torsional angles space of the disaccharides. This conformational information was then used to build the four oligosaccharides on which simulations were conducted. These simulations showed that serotype pairs 6A/6C and 6B/6D have similar structures. en_ZA
dc.language.iso eng en_ZA
dc.title Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens en_ZA
dc.type Master Thesis
uct.type.publication Research en_ZA
uct.type.resource Thesis en_ZA
dc.publisher.institution University of Cape Town
dc.publisher.faculty Faculty of Science en_ZA
dc.publisher.department Department of Computer Science en_ZA
dc.type.qualificationlevel Masters
dc.type.qualificationname MSc en_ZA
uct.type.filetype Text
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dc.identifier.apacitation Mathai, N. S. (2013). <i>Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens</i>. (Thesis). University of Cape Town ,Faculty of Science ,Department of Computer Science. Retrieved from http://hdl.handle.net/11427/6641 en_ZA
dc.identifier.chicagocitation Mathai, Neann Sarah. <i>"Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens."</i> Thesis., University of Cape Town ,Faculty of Science ,Department of Computer Science, 2013. http://hdl.handle.net/11427/6641 en_ZA
dc.identifier.vancouvercitation Mathai NS. Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens. [Thesis]. University of Cape Town ,Faculty of Science ,Department of Computer Science, 2013 [cited yyyy month dd]. Available from: http://hdl.handle.net/11427/6641 en_ZA
dc.identifier.ris TY - Thesis / Dissertation AU - Mathai, Neann Sarah AB - In this thesis, a systematic study of the structural characterization of the capsular polysaccharides of Streptococcus pneumoniae is conducted using Molecular Modelling methods. S.pneumoniae causes invasive pneumococcal disease (IPD), a leading cause of death in children under five. The serotypes in group 6 are amongst the most common of IPD causing serotypes. We performed structural characterization of serogroup 6 to understand the structural relationships between serotypes 6A, 6B, 6C and 6D in an attempt to understand the cross protection seen within the group. The 6B saccharide has been included in the early conjugate vaccine (PCV-7), and has shown to elicit protection against the 6B as well as some cross-protection against 6A. 6A has since been included in the latter conjugate vaccines in the hopes of eliciting stronger protection against 6A and 6C. Molecular Dynamics simulations were used to investigate the conformations of oligosaccharides with the aim of elucidating a conformational rationale for why small changes in the carbohydrate primary structure result in variable efficacy. We began by examining the Potential of Mean Force (PMF) plots of the disaccharide subunits which make up the Serogroup 6 oligosaccharides. The PMFs showed the free energy profiles along the torsional angles space of the disaccharides. This conformational information was then used to build the four oligosaccharides on which simulations were conducted. These simulations showed that serotype pairs 6A/6C and 6B/6D have similar structures. DA - 2013 DB - OpenUCT DP - University of Cape Town LK - https://open.uct.ac.za PB - University of Cape Town PY - 2013 T1 - Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens TI - Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens UR - http://hdl.handle.net/11427/6641 ER - en_ZA


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