3D-QSAR and Molecular Docking Model Study of Thiazole-pyrazoline Derivatives as EGFR Inhibitors
DOI:10.13748/j.cnki.issn1007-7693.20223336
- VernacularTitle: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
- Author:
QIN Yue
1
;
YE Chunlin
1
Author Information
1. 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
- Publication Type:Journal Article
- Keywords:
inhibitor / simulation screening / cluster analysis / molecular docking
- From:
Chinese Journal of Modern Applied Pharmacy
2023;40(21):2984-2989
- CountryChina
- Language:Chinese
-
Abstract:
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.
