Molecular Mechanics of Oxaliplatin and an Oxaliplatin Derivative with Their Relevant Biological Targets

Department

Biology

Additional Departmental Affiliation

Chemistry

Authors

Daniel C. Jackson, Western Kentucky UniversityFollow

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

Recommended Citation

Jackson, Daniel C., "Molecular Mechanics of Oxaliplatin and an Oxaliplatin Derivative with Their Relevant Biological Targets" (2013). Mahurin Honors College Capstone Experience/Thesis Projects. Paper 417.
https://digitalcommons.wku.edu/stu_hon_theses/417