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Development and Application of a Computational Method for Determining the Specificity of Glycan-binding Proteins
Grant, Oliver Colm
Changes in cell-surface glycan patterns are markers for the presence of many different disease and cancer types, offering a relatively untapped niche for glycan-targeting reagents and therapeutics in diagnosis and treatment. In order to be successful a glycan-targeting reagent must demonstrate an ability to specifically recognize the target amongst the plethora of different glycans that exist in the human body. The preeminent technique for defining specificity is glycan array screening, in which a glycan-binding protein (GBP) can be simultaneously screened against multiple glycans. In this work a method termed Computational Carbohydrate Grafting (CCG) is developed that screens GBPs against 3D glycan arrays, providing insight into the effect of surface immobilization on binding and allowing screening of the known human glycome. The method benefits by incorporating the data from glycan array screening and/or any available experimental 3D structures. The structural data generated by CCG provide insight into the specificities of GBPs when screened against glycan arrays, and enable the rational design of highly specific reagents and therapeutics for human disease.
Keyword(s): Glycobiology; Computational; Lectins; Glycan-binding proteins; Carbohydrates; Glycans; Modeling; Grafting; 3D structure; Specificity; Chemistry
Publication Date:
2014
Type: Doctoral thesis
Peer-Reviewed: Unknown
Institution: NUI Galway
Supervisor(s): Woods, Robert J.
Science Foundation of Ireland
First Indexed: 2018-02-28 06:21:42 Last Updated: 2018-02-28 06:21:42