THE MOLECULAR MODELING OF BENZO(C)PHENANTHRENE

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Many environmental factors contribute to the continued growth of cancer every year. One group of compounds which have been shown to induce cancer are the polycyclic aromatic hydrocarbons. In order to elucidate the mode of action of these compounds many theories have been developed to relate the polycyclic aromatic hydrocarbons structures to their activity. Computer Modeling has been used extensively to study the polyaromatic hydrocarbons and has lead to a better understanding of the essential molecular features and conformational structures required for the reaction and interaction, necessary in the formation of adducts and subsequent carcinogenic behavior. This work will extend to include other polycyclic aromatic hydrocarbons especially the benzo[c]phenanthrenes- diol epoxides in their interactions with DNA. This will be accomplished using a computer workstation running the programs AGNAS (Algorithm to Generate Nucleic Acid Structures) which was written and designed specifically for this type of analysis. Students will be introduced to the use of the computer for these types of analyses, and will become major contributors to the overall research. Together with this they will become intimately familiar with the current developing technology utilizing computer based imaging and discovery in research and medicine.