dc.contributor.author | O'Neill, Kale | |
dc.date.accessioned | 2013-11-07T17:46:56Z | |
dc.date.available | 2013-11-07T17:46:56Z | |
dc.date.issued | 2013-11-07 | |
dc.identifier.uri | http://hdl.handle.net/10222/38567 | |
dc.description.abstract | Computer-aided drug design is an exceptionally useful tool for screening a large number of potential drug molecules to evaluate their therapeutic potential. This technique is both effective and economical. Approximately 120 imidazole-containing molecules were computationally designed and evaluated using gas-phase and solution-phase simulations to assess their propensity for acting as a chelating agent with twenty-six biologically relevant cations. Of particular interest was their ability to chelate Zn2+ and Ca2+, which play a key role in the degradation of neurons following an ischemic stroke. The ultimate goal was to design a small molecule that could be administered before a medical procedure that featured stroke as a possible side effect. In the event that a stroke occurred, the destruction of neurons caused by release of excess Ca2+ and Zn2+ would be diminished and the patient would maintain motor and cognitive function. Promising in silico results were obtained. | en_US |
dc.language.iso | en | en_US |
dc.subject | imidazole | en_US |
dc.subject | stroke | en_US |
dc.subject | ischemia | en_US |
dc.subject | medicinal chemistry | en_US |
dc.subject | pharmaceutical chemistry | en_US |
dc.subject | computation chemistry | en_US |
dc.subject | computer-aided drug design | en_US |
dc.title | IMIDAZOLE-BASED MOLECULES AS PREVENTATIVE THERAPEUTICS FOR ISCHEMIC NEURONAL DEGRADATION | en_US |
dc.date.defence | 2013-09-04 | |
dc.contributor.department | Department of Chemistry | en_US |
dc.contributor.degree | Master of Science | en_US |
dc.contributor.external-examiner | N/A | en_US |
dc.contributor.graduate-coordinator | Dr. Mark Stradiotto | en_US |
dc.contributor.thesis-reader | Dr. Russell Boyd | en_US |
dc.contributor.thesis-reader | Dr. Mark Stradiotto | en_US |
dc.contributor.thesis-supervisor | Dr. Donald Weaver & Dr. Axel Becke | en_US |
dc.contributor.ethics-approval | Not Applicable | en_US |
dc.contributor.manuscripts | Not Applicable | en_US |
dc.contributor.copyright-release | Not Applicable | en_US |