Insights into how the structural features of DNA adducts dictate local helical conformation and repairability: a computational study

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dc.contributor.authorKung, Ryan W.
dc.contributor.authorUniversity of Lethbridge. Faculty of Arts and Science
dc.contributor.supervisorWetmore, Stacey D.
dc.date.accessioned2024-05-10T17:41:15Z
dc.date.available2024-05-10T17:41:15Z
dc.date.issued2024
dc.degree.levelPh.D
dc.description.abstractDNA damage occurs regularly and results in various biological consequences, including cancer. One specific type of DNA damage is the formation of adducts, which arise from various sources, including cigarette smoke and pesticides. The local helical structure of adducted DNA is dictated by the chemical composition of the lesion. Furthermore, various known conformations of adducted DNA have been shown to differentially impact DNA repair and replication. Although this underscores how the lesion dictates biological outcomes, structure–function relationships have yet to be fully explored. Thus, this thesis uses computational modelling to examine the complex interplay between the adduct chemical composition (e.g., bulky moiety shape, adduct linker type, and lesion number) and the resulting damaged DNA structure and lesion mutagenicity. Overall, novel trends in the helical conformation and lesion repairability as a function of the chemical structure of the DNA adduct are uncovered, which have implications in the severity of the long-term biological consequences.
dc.description.sponsorshipNatural Sciences and Engineering Research Council (NSERC), Alberta Innovates – Technology Futures, University of Lethbridge
dc.embargoNo
dc.identifier.urihttps://hdl.handle.net/10133/6742
dc.language.isoen
dc.proquest.subject0485
dc.proquest.subject0219
dc.proquest.subject0487
dc.proquestyesYes
dc.publisherLethbridge, Alta. : University of Lethbridge, Dept. of Chemistry and Biochemistry
dc.publisher.departmentDepartment of Chemistry and Biochemistry
dc.publisher.facultyArts and Science
dc.relation.ispartofseriesThesis (University of Lethbridge. Faculty of Arts and Science)
dc.subjectcomputational chemistry
dc.subjectDNA damage
dc.subjectMD simulations
dc.subjectDFT calculations
dc.subjectDNA repair
dc.subjectDNA adducts
dc.subject.lcshDNA damage--Research
dc.subject.lcshDNA damage--Computer simulation
dc.subject.lcshDNA repair--Research
dc.subject.lcshDNA repair--Computer simulation
dc.subject.lcshDNA adducts--Research
dc.subject.lcshDNA adducts--Computer simulation
dc.subject.lcshMolecular dynamics
dc.subject.lcshDensity functionals
dc.subject.lcshGenetic toxicology
dc.subject.lcshDissertations, Academic
dc.titleInsights into how the structural features of DNA adducts dictate local helical conformation and repairability: a computational study
dc.typeThesis
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