Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, Formula: C11H13N3O, 83-07-8, Name is 4-Aminoantipyrine, SMILES is O=C1N(C2=CC=CC=C2)N(C)C(C)=C1N, belongs to pyrazoles-derivatives compound. In a document, author is Hajalsiddig, Tawassl T. H., introduce the new discover.
2D-QSAR Modeling and Molecular Docking Studies on 1H-Pyrazole-1-carbothioamide Derivatives as EGFR Kinase Inhibitors
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 activity of 1H-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.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 83-07-8. Formula: C11H13N3O.
Reference:
Pyrazole – Wikipedia,
,Pyrazoles – an overview | ScienceDirect Topics