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Description / Abstract
A potent inhibitor of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) has the potential to serve as a new class of antibiotic. In this project, we explored the development of such an inhibitor using a mixed experi-mental/computational approach. A promising lead was identified using chemical intuition and previously published re-search, but it failed to show significant activity toward IspF. The computational results explained this unexpected lack of inhibition. The lead compound cannot adopt the anticipated bidentate binding motif without substantial steric and angle strain. Modifications to reduce these sources of strain are necessary if a potential drug candidate is to be identified. The computational results also provided parameters for the zinc atom in IspF’s active site in the trigonal bipyramidal geometry. These parameters will allow for the active site to be probed using molecular dynamics calculations.
Arete: The PLNU Honors Journal
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KeywordsArete the PLNU Honors Journal, IspF, medicinal chemistry
Degree AwardedBachelor of Science in Chemistry
Awarding InstitutionPoint Loma Nazarene University
Committee MembersMatthieu Rouffet, Heidi Doss
Supervisor or ChairLane Votapka
Peer Reviewed?No
Collections With This Resource
PLNU Undergraduate Honors Projects 2016-2020
81 Resources
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