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

3D-QSAR and Molecular Docking Model Study of Thiazole-pyrazoline Derivatives as EGFR Inhibitors

关键词:  抑制剂  模拟筛选  聚类分析  分子对接

Key words:  inhibitor  simulation screening  cluster analysis  molecular docking

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(r²_training=0.993，r²_test=0.916，r²_blind=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。

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(r²_training=0.993, r²_test=0.916, r²_blind=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.