QSAR, molecular docking and ADMET properties in silico studies of novel 4,5,6,7-tetrahydrobenzo[D]-thiazol-2-Yl derivatives derived from dimedone as potent anti-tumor agents through inhibition of C-Met receptor tyrosine kinase
Ossama Daouı, Souad Elkhattabi, Samir Chtita, Rachida Elkhalabi, Hsaine Zgou, Adil Touimi Benjelloun
Abstract
between the candidate molecule and the Crizotinib inhibitor. The comparison results show that the selected molecule can be used as new anticancer drug candidates.
Topics & Concepts
Quantitative structure–activity relationshipIn silicoCrizotinibDocking (animal)Molecular descriptorChemistryStereochemistryProtein Data Bank (RCSB PDB)Computational biologyBiologyBiochemistryLung cancerInternal medicineNursingMalignant pleural effusionGeneMedicineComputational Drug Discovery MethodsSynthesis and biological activityLung Cancer Treatments and Mutations