| 引用本文: | 秦悦,叶春林.噻唑-吡唑啉衍生物作为EGFR抑制剂的3D-QSAR和分子对接模型研究[J].中国现代应用药学,2023,40(21):2984-2989. |
| QIN Yue,YE Chunlin.3D-QSAR and Molecular Docking Model Study of Thiazole-pyrazoline Derivatives as EGFR Inhibitors[J].Chin J Mod Appl Pharm(中国现代应用药学),2023,40(21):2984-2989. |
|
| 摘要: |
| 目的 建立EGFR抑制剂结构和活性之间的关系模型，基于对分子活性产生影响的重要结构性因素的信息，设计新的抑制剂分子并预测其活性，为抑制剂分子的设计提供依据。方法 使用Discovery Studio 2019软件进行3D-QSAR的研究以及偏最小二乘的计算；利用Autodock进行分子对接；使用LigPlot研究二维相互作用。结果 模型具有较高的q2(0.521)，和r2(r2training=0.993，r2test=0.916，r2blind=0.940)，表明模型具有较高的预测能力和拟合能力。结论 预测结果表明，新设计的化合物活性较高，为EGFR抑制剂分子的设计提供了参考。 |
| 关键词: 抑制剂 模拟筛选 聚类分析 分子对接 |
| DOI：10.13748/j.cnki.issn1007-7693.20223336 |
| 分类号:R966 |
| 基金项目:浙江省自然科学基金项目(LY17C020003) |
|
| 3D-QSAR and Molecular Docking Model Study of Thiazole-pyrazoline Derivatives as EGFR Inhibitors |
|
QIN Yue, YE Chunlin
|
|
College of Biological and Chemical Engineering, Zhejiang University of Science and Technology, Zhejiang Provincial Key Laboratory of Chemistry and Bioprocessing Technology for Agricultural Products, Hangzhou 310023, China
|
| Abstract: |
| OBJECTIVE To establish a model of the relationship between the structure and activity of EGFR inhibitors, and to design new inhibitor molecules and predict their activity based on the information obtained on important structural factors affecting activity, so as to provide a basis for the design of inhibitor molecules. METHODS Discovery Studio 2019 software was used for 3D-QSAR research and partial least squares calculation. Autodock was used for molecular docking. Study two-dimensional interactions by using LigPlot. RESULTS The model had a high q2(0.521), and r2(r2training=0.993, r2test=0.916, r2blind=0.940), indicated that the model had high predictive ability and fitting ability. CONCLUSION The prediction results show that the newly designed compounds have higher activity, providing reference for the design of EGFR inhibitor molecules. |
| Key words: inhibitor simulation screening cluster analysis molecular docking |
