Honors College Capstone Experience/Thesis Projects

Department

Biology

Document Type

Thesis

Abstract

Molecular mechanics and dynamics calculations were used to simulate reactions of oxaliplatin and Pt(Me2dach)(oxalate) with methionine and guanine, where Me2dach is N,N-dimethyl-1,2-diaminocyclohexane. The results were consistent with steric effects that resulted in chelation when Pt(Me2dach)(oxalate) reacted with N-acetylmethionine experimentally (Williams et al., 2013). The energy difference due to ligand bulk that was predicted using molecular mechanics was also consistent with experimental results: oxaliplatin’s ligand bulk did not prevent the formation of bis products with 9-ethylguanine and N-acetylmethionine, but the ligand bulk of Pt(Me2dach)(oxalate) did prevent bis product formation with N-acetylmethionine, resulting in chelation with the sulfur and oxygen atoms of the methionine residue (Williams et al., 2013).Pt(Me2dach)(oxalate) did not prevent bis products with 9-ethylguanine (Williams et al., 2013).

Advisor(s) or Committee Chair

Dr. Kevin Williams

Disciplines

Biology

Included in

Biology Commons

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