THE MOLECULAR MODELING OF BENZO(C)PHENANTHRENE

苯并(C)菲的分子模型

• 批准号: 5211581
• 负责人: SHARON L MCCARTHY
• 金额: --
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/5211581
• 关键词: DNA damage; adduct; carbopolycyclic compound; chemical carcinogen; chemical carcinogenesis; chemical models; computer simulation; conformation; covalent bond; diol; epoxides; model design /development; mutagens; nucleic acid structure; phenanthrene; physical chemical interaction

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.

许多环境因素导致癌症持续生长 每年。 一组化合物已被证明可以诱导 致癌物是多环芳烃。 为了阐明 这些化合物的作用方式已经发展了许多理论 将多环芳烃结构与它们联系起来 活动。 计算机建模已被广泛用于研究 多环芳烃，使人们对多环芳烃有了更好的了解 所需的基本分子特征和构象结构 形成加合物所必需的反应和相互作用 随后的致癌行为。 这项工作将扩展到包括其他 多环芳烃，尤其是苯并[c]菲- 二醇环氧化物与 DNA 的相互作用。 这将实现 使用运行 AGNAS 程序的计算机工作站（算法 生成核酸结构）已编写和设计 专门针对此类分析。 学生将被介绍到 使用计算机进行这些类型的分析，并将成为 整体研究的主要贡献者。 与此同时，他们将 熟悉当前正在开发的技术 在研究和医学中利用基于计算机的成像和发现。