• 主题
高级搜索  >
历史搜索 清空历史
首页> 美国卫生研究院文献>Computational and Mathematical Methods in Medicine >Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach
【2h】

Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach

机译：蛋白质酪氨酸磷酸酶1B抑制的计算见解：基于配体和结构的组合方法的案例研究

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，如果获取不到我们将提供退款服务。请知悉。
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Protein tyrosine phosphatase 1B (PTP1B) is an attractive target for treating cancer, obesity, and type 2 diabetes. In our work, the way of combined ligand- and structure-based approach was applied to analyze the characteristics of PTP1B enzyme and its interaction with competitive inhibitors. Firstly, the pharmacophore model of PTP1B inhibitors was built based on the common feature of sixteen compounds. It was found that the pharmacophore model consisted of five chemical features: one aromatic ring (R) region, two hydrophobic (H) groups, and two hydrogen bond acceptors (A). To further elucidate the binding modes of these inhibitors with PTP1B active sites, four docking programs (AutoDock 4.0, AutoDock Vina 1.0, standard precision (SP) Glide 9.7, and extra precision (XP) Glide 9.7) were used. The characteristics of the active sites were then described by the conformations of the docking results. In conclusion, a combination of various pharmacophore features and the integration information of structure activity relationship (SAR) can be used to design novel potent PTP1B inhibitors.
机译：蛋白质酪氨酸磷酸酶1B（PTP1B）是治疗癌症，肥胖症和2型糖尿病的有吸引力的靶标。在我们的工作中，采用了基于配体和结构相结合的方法来分析PTP1B酶的特性及其与竞争性抑制剂的相互作用。首先，根据十六种化合物的共同特征建立了PTP1B抑制剂的药效团模型。发现该药效团模型由五个化学特征组成：一个芳香环（R）区，两个疏水（H）基团和两个氢键受体（A）。为了进一步阐明这些抑制剂与PTP1B活性位点的结合模式，使用了四个对接程序（AutoDock 4.0，AutoDock Vina 1.0，标准精度（SP）Glide 9.7和超精度（XP）Glide 9.7）。然后通过对接结果的构象描述活性位点的特征。总之，各种药效基团特征和结构活性关系（SAR）的整合信息的组合可用于设计新型有效的PTP1B抑制剂。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

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