2D-QSAR Modeling and Molecular Docking Studies on 1<i>H</i>-Pyrazole-1-carbothioamide Derivatives as EGFR Kinase Inhibitors
Tawassl Tajelsir Hassan Hajalsiddig, Abu Baker. M. Osman, A. E. M. Saeed
Abstract
-pyrazole-1-carbothioamide derivatives as an EGFR kinase inhibitor was more influenced by adjacency distance matrix descriptors. The models were improved after outlier removal through the applicability domain. Based on the resultant models, 11 new compounds with high potency were designed as EGFR kinase inhibitors. Molecular docking studies were performed for designing compounds, and they were compared with erlotinib as a reference to predict their interactions in the active site and identify structural features necessary for producing biological activities.
Topics & Concepts
Quantitative structure–activity relationshipPartial least squares regressionErlotinibPyrazoleEGFR inhibitorsDocking (animal)ChemistryComputational biologyEpidermal growth factor receptorPharmacologyStereochemistryMedicineBiochemistryBiologyComputer scienceReceptorMachine learningNursingSynthesis and biological activityComputational Drug Discovery MethodsHER2/EGFR in Cancer Research