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Title: An in silico approach to the β-defensin structure-activity problem
Author: Eastwood, Hayden Lewis
Awarding Body: University of Edinburgh
Current Institution: University of Edinburgh
Date of Award: 2008
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β-defensins are a family of cationic, cysteine-rich antimicrobial peptide (AMP) components of the innate immune response to infection. They are expressed both inducibly and constitutively within vertebrates, insects and plants and antimicrobial action is observed against (both gram positive and gram negative) bacteria and a subset of enveloped viruses. The antimicrobial phenomenon is thought to result from membrane permeablisation that depends on key, electrostatic binding events between defensin and pathogen cell surface. This thesis tackles, in silico, two components of this structure-activity problem: That of rationally predicting β-defensin structure, and that of elucidating the first (presumed) binding events between β-defensin and pathogen cell surface. Preliminary results suggest that successful in silico folding requires a mobile disulphide bond strategy to circumvent kinetic trapping of intermediate states, and that the mechanism of pathogenic binding involves a complex interplay of hydrogen bonding, as well as productive electrostatic interactions.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available