3D-QSAR, Molecular Docking and Molecular Dynamics Studies of 2,4- Diarylaminopyrimidine Analogues (DAAP Analogues) as Potent ALK Inhibitors

Background: ALK was a receptor tyrosine kinase (RTK) belonging to the insulin receptor superfamily. Many ALK fusion partner genes have been identified in NSCLC, such as NPM, EML4, TFG, KLC1, KIF5B and PTPN3. There had been many reports of potent ALK inhibitors discovered by innovative pharmaceutical companies. Keywords: ALK inhibitor, 2, 4-Diarylaminopyrimidines, 3D-QSAR, CoMFA, CoMSIA, molecular docking, molecular dynamics.