Recently, interest in certain platinum compounds has increased significantly due to the discovery that they have either anticancer properties, proteolytic properties, or both. In order to find platinum compounds with similar properties that work better or can be synthesized less expensively, one can use computerized molecular mechanics can be used. In this study a modified AMBER force field was used to find the most stable conformations ofplatinum (II) N, N diethylethylenediamine (Et-en) compounds chelated to various amino acid residue combinations. Using comparisons with other platinum compounds, and a bis-guanine chelate as the standard for all compounds, this research found that conformations were preferred that positioned most ofthe bulk ofthe chelate away from the diethyl group of the Et-en, It was also found that sulfur-oxygen chelates of methionine are more preferred over bis-methionine structures. When additional amino acid residues were connected to the methionine in the sulfur-oxygen chelates, they did not play a substantial role in increasing the energy of the overall structure. The additional amino acids did, in some cases, lower the energy of the structure due to their ability to form strong intramolecular electrostatic interactions. It should be noted that work from another study confirms the data acquired in this one that sulfur-oxygen chelates are preferred, as well as the particular type.
Advisor(s) or Committee Chair
Dr. Kevin Williams
Chapman, Donald James, "Molecular Mechanics Analysis of Platinum Compounds Chelated to Methionine Residues" (2005). Mahurin Honors College Capstone Experience/Thesis Projects. Paper 196.