Computational investigation of novel pyrimidine derivatives as potent FAK inhibitors<i>via</i>3D-QSAR, molecular docking, molecular dynamics simulation and retrosynthesis
Salma El Bahi, Meryem Boutalaka, Moulay Ahfid El Alaouy, Soukaina Bouamrane, Marwa Alaqarbeh, M’barek Choukrad, Abdelouahid Sbai, Mohammed Bouachrıne, Tahar Lakhlifi
Abstract
Focal adhesion kinase is upregulated in various types of cancer and has become an important research target for the development of more effective anticancer drugs.
Topics & Concepts
ChemistryQuantitative structure–activity relationshipPyrimidineDocking (animal)Retrosynthetic analysisMolecular dynamicsMolecular modelStereochemistryComputational biologyCombinatorial chemistryNanotechnologyComputational chemistryMaterials scienceMedicineNursingTotal synthesisBiologyUbiquitin and proteasome pathwaysPeptidase Inhibition and AnalysisProtein Degradation and Inhibitors