Computational studies of damaged DNA : an investigation of DNA O-linked adducts formed due to exposure to phenolic carcinogens

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dc.contributor.authorMajdi Yazdi, Mohadeseh
dc.contributor.supervisorDibble, Peter W.
dc.date.accessioned2015-04-29T17:51:19Z
dc.date.available2015-04-29T17:51:19Z
dc.date.issued2015
dc.degree.levelMastersen_US
dc.description.abstractThis thesis systematically develops a computational model to identify the conformational and base-pairing preferences of PhOdG, 4-Cl-PhOdG, DCP-OdG, TCP-OdG, and PCP-OdG by gradually increasing the size of the system also structural properties of unsubstituted O-linked. All adducts at nucleoside level adopted syn conformation. Moreover, effect of protonation at N3 and N7 site on the structural properties and deglycosilation barrier of adducted guanosine was probed. It was highly desirable to include O-linked phenolic as well as C8-dG adducts into a DNA strand in order to understand the detrimental effect of them and the conformational distortion of double helix duplex the desired modified base into NarI DNA duplex through the employment of molecular dynamic simulation (MD) was assessed. The anti-conformation against cytosine is preferred with this model for all adducts and syn conformer for all unsubstituted O-linked and ortho and para Cī€­linked structures against guanine mismatch is the lowest energy structure.en_US
dc.description.sponsorshipUniversity of Lethbridgeen_US
dc.identifier.urihttps://hdl.handle.net/10133/3663
dc.language.isoen_CAen_US
dc.proquest.subject0487en_US
dc.proquest.subject0485en_US
dc.proquest.subject0431en_US
dc.proquestyesYesen_US
dc.publisherLethbridge, Alta. : University of Lethbridge, Dept. of Chemistry and Biochemistryen_US
dc.publisher.departmentDepartment of Chemistry and Biochemistryen_US
dc.publisher.facultyArts and Scienceen_US
dc.relation.ispartofseriesThesis (University of Lethbridge. Faculty of Arts and Science)en_US
dc.subjectDNAen_US
dc.subjectMD simulationen_US
dc.subjectC-linked adductsen_US
dc.subjectDFTen_US
dc.subjectO-linked adductsen_US
dc.titleComputational studies of damaged DNA : an investigation of DNA O-linked adducts formed due to exposure to phenolic carcinogensen_US
dc.typeThesisen_US
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