C-H bond activation in Ribonucleotide reductases

核糖核苷酸还原酶中的 C-H 键激活

• 批准号: 5176960
• 负责人: Professor Dr. Hendrik Zipse
• 金额: --
• 依托单位: Department Chemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 1999
• 资助国家: 德国
• 起止时间: 1998-12-31 至 2005-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5176960?language=en
• 关键词: bond; activation; Ribonucleotide; reductases

The C-H bond activation process in ribonucleotide reductases will be studied using state of the art ab initio methods. The enzyme will be described as a set of free floating or partially restricted amino acid side chains interacting with model substrates. Once an arrangement and a selection of side chains has been found, which is in line with experimental observation, this array of functional groups can be used to study the chemistry of known reductase inhibitors and aid the design of new compounds with inhibitory activity.

核糖核苷酸还原酶中的C-H键活化过程将使用最先进的从头算方法进行研究。该酶将被描述为一组自由浮动或部分限制的氨基酸侧链与模型底物相互作用。一旦发现侧链的排列和选择，这与实验观察一致，这种官能团阵列可用于研究已知还原酶抑制剂的化学，并有助于设计具有抑制活性的新化合物。