Life Sciences Commons^™

Molecular Mechanics Of Oxaliplatin And An Oxaliplatin Derivative With Their Relevant Biological Targets, Daniel C. Jackson

Mahurin Honors College Capstone Experience/Thesis Projects

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 …