• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of biochemical and molecular toxicology >A quantitative structure-activity relationship analysis on a series of alkyl benzenes metabolized by human cytochrome P450 2E1.
【24h】

A quantitative structure-activity relationship analysis on a series of alkyl benzenes metabolized by human cytochrome P450 2E1.

机译：一系列由人细胞色素P450 2E1代谢的烷基苯的定量构效关系分析。

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The results of quantitative structure-activity relationships for eight alkyl benzenes undergoing oxidative metabolism via human CYP2E1 are reported. Molecular orbital calculations via the AM1 method were employed for the generation of electronic structural descriptors against experimentally generated kinetic data for CYP2E1-mediated metabolism.The findings point to the importance of electronic structural properties of the molecules themselves, particularly the role of frontier orbitals, in determining rates of metabolism. Other factors appear to be responsible for the affinity of these substrates for the CYP2E1 enzyme however, such as its lipophilic character.The results are consistent with the interactive molecular modeling of these compounds within the putative active site of human CYP2E1 constructed from the CYP2C5 template, where it was found that pi-pi stacking interactions between aromatic rings are important for the binding of substrates to the CYP2E1 active site, together with contributions from desolvation entropy changes accompanying substrate binding. Copyright 2003 Wiley Periodicals, Inc. J Biochem Mol Toxicol 17:47-52, 2003; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/jbt.10055
机译：报道了通过人类CYP2E1进行氧化代谢的八个烷基苯的定量构效关系的结果。通过AM1方法进行的分子轨道计算被用于生成电子结构描述符，以针对实验产生的CYP2E1介导的代谢动力学数据进行反驳。研究结果表明，分子本身的电子结构特性，特别是前沿轨道的作用在其中很重要。确定新陈代谢率。然而，其他因素似乎也与这些底物对CYP2E1酶的亲和性有关，例如其亲脂性。结果与由CYP2C5模板构建的人CYP2E1推定活性位点内这些化合物的相互作用分子建模相符，其中发现芳香环之间的pi-pi堆积相互作用对于底物与CYP2E1活性位点的结合以及与底物结合而来的去溶剂化熵变化的贡献非常重要。版权所有2003 Wiley Periodicals，Inc. J Biochem Mol Toxicol 17：47-52，2003;在线发布于Wiley InterScience（www.interscience.wiley.com）。 DOI 10.1002 / jbt.10055

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号