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dc.contributor.advisorQuinn, Ronald
dc.contributor.authorSturm, Noe Joseph
dc.date.accessioned2018-01-23T02:57:18Z
dc.date.available2018-01-23T02:57:18Z
dc.date.issued2016
dc.identifier.doi10.25904/1912/2674
dc.identifier.urihttp://hdl.handle.net/10072/367893
dc.description.abstractCan computational binding site similarity tools verify the hypothesis: “Biosynthetic moldings give potent biological activities to natural products”? To answer this question, we designed a tool modeling binding site properties according to solvent exposure. The method showed interesting characteristics but suffers from sensitivity to atomic coordinates. However, existing methods have delivered evidence that the hypothesis was valid for the flavonoid chemical class. In order to extend the study, we designed an automated pipeline capable of searching natural product biosynthetic enzyme structures embedding ligandable catalytic sites. We collected structures of 117 biosynthetic enzymes. Finally, according to structural investigations of biosynthetic enzymes, we characterized diverse substrate-enzyme binding-modes, suggesting that natural product biological imprints usually do not agree with the “key-lock” model.
dc.languageEnglish
dc.publisherGriffith University
dc.publisher.placeBrisbane
dc.rights.copyrightThe author owns the copyright in this thesis, unless stated otherwise.
dc.subject.keywordsDrug design
dc.subject.keywordsNatural products
dc.subject.keywordsBiosynthetic moldings
dc.subject.keywordsSubstrate-enzyme binding-modes
dc.titleCharacterization of Natural Product Biological Imprints for Computer-aided Drug Design Applications
dc.typeGriffith thesis
gro.facultyScience, Environment, Engineering and Technology
gro.rights.copyrightThe author owns the copyright in this thesis, unless stated otherwise.
gro.hasfulltextFull Text
dc.contributor.otheradvisorKellenberger, Ester
dc.rights.accessRightsPublic
gro.identifier.gurtIDgu1487739099981
gro.source.ADTshelfnoADT0
gro.source.GURTshelfnoGURT
gro.thesis.degreelevelThesis (PhD Doctorate)
gro.thesis.degreeprogramDoctor of Philosophy (PhD)
gro.departmentSchool of Natural Sciences
gro.griffith.authorSturm, Noe Joseph


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