Molecular Modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens.

摘要: In this thesis, a systematic study of the structural characterization capsular polysaccharides Streptococcus pneumoniae is conducted using Molecular Modelling methods. S.pneumoniae causes invasive pneumococcal disease (IPD), leading cause death in children under five. The serotypes group 6 are amongst most common IPD causing serotypes. We performed serogroup to understand relationships between 6A, 6B, 6C and 6D an attempt cross protection seen within group. The 6B saccharide has been included early conjugate vaccine (PCV-7), shown elicit against as well offer some cross-protection 6A. 6A since latter vaccines hopes eliciting stronger 6C. Molecular Dynamics simulations were used investigate conformations oligosaccharides with aim elucidating conformational rationale for why small changes carbohydrate primary structure result variable efficacy. began by examining Potential Mean Force (PMF) plots disaccharide subunits which make up Serogroup oligosaccharides. PMFs showed free energy proles along torsional angles space disaccharides. This information was then build four on conducted. These that serotype pairs 6A/6C 6B/6D have similar structures.