2D-QSAR Modeling and Molecular Docking Studies on 1H-Pyrazole-1-carbothioamide Derivatives as EGFR Kinase Inhibitors.

ABSTRACT: Epidermal growth factor receptor (EGFR) kinase has been commonly associated with cancers such as lung, ovarian, hormone-refractory prostate, metastatic colorectal, glioblastoma, pancreatic, and breast cancers. A series of 1H-pyrazole-1-carbothioamide derivatives and their EGFR inhibitory activities were subjected to two-dimensional (2D) quantitative structure-activity relationship (2D-QSAR) studies. The 2D-QSAR models were constructed based on a forward selection of partial least-squares (PLS) and stepwise multiple linear regression (SW-MLR) methods validated by leave-one-out (LOO) and external test set prediction approaches. The stepwise multiple linear regression (SW-MLR) method presented an encouraging result as compared to other methods. The results of the study indicated that the acti

SUBMITTER: Hajalsiddig TTH 

PROVIDER: S-EPMC7407542 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature