| 宋昱,任聪,杨彭真,黎玉梅,史丽颖,曹洪玉,于大永.化学通报,2019,82(5):446-451. |
| GPR40 受体苯丙酸类激动剂三维定量构效关系研究 |
| Three-Dimensional Quantitative Structure-Activity Relationship on phenylpropionic acid agonists of GPR40 receptor |
| 投稿时间：2018-09-27 修订日期：2018-11-05 |
| DOI： |
| 中文关键词: GPR40 苯丙酸类化合物 三维定量构效关系 |
| 英文关键词:GPR40 phenylpropionic acid compounds three-dimensional quantitative structure-activity relationship |
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| 中文摘要: |
| 苯丙酸类化合物是G蛋白偶联受体40(GPR40)潜在的生物活性药物。本实验基于比较分子力场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA),建立40个已知活性的GPR40受体苯丙酸类激动剂的3D-QSAR模型,研究了该类激动剂与生物活性之间的三维定量构效关系。CoMFA和CoMSIA模型的预测值与实验值基本一致,两个模型均具有良好的预测能力。进一步根据CoMFA和CoMSIA模型提供的立体场、静电场、疏水场、氢键供体场和氢键受体场所提供的信息提出优化该类抑制剂结构的药物设计思路,为GPR40受体激动剂的研究与开发提供理论指导。 |
| 英文摘要: |
| Phenylpropionic acid compounds are potential bioactive drugs for G protein coupled receptor 40 (GPR40). Based on the comparative molecular force field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA), a 3D-QSAR model of 40 known active GPR40 receptor phenylpropionic acid agonists was established. This experiment investigated the three-dimensional quantitative structure-activity relationship between this type of agonist and biological activity. The predicted values of the CoMFA and CoMSIA models are basically consistent with the experimental values, and both models have good predictive power. Further, according to the information provided by the CoMFA and CoMSIA models of the stereo field, electrostatic field, hydrophobic field, hydrogen bond donor field and hydrogen bond acceptor site, the drug design ideas for optimizing the structure of the inhibitor are proposed, and provide theoretical guidance for the research and development of GPR40 receptor agonists. |
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