2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an application of the molecular docking method
Rania Kasmi, E. Hadaji, Oussama Chedadi, Abdellah El Aissouq, Mohammed Bouachrıne, Abdelkrim Ouammou
Abstract
= 0.73, MSE = 0.18 for the test series. This model implies that coumarin inhibitory activity is strongly related to dipole moment and the number of hydrogen bond donors. The results obtained suggest the importance of studying structure-activity relationships as a principal axis in drug design. The docking procedure using AutoDOCK Tools was also used to understand the mechanisms of molecular interactions and consequently, to develop new inhibitors.
Topics & Concepts
Quantitative structure–activity relationshipApplicability domainChemistryMolecular descriptorDocking (animal)Computational chemistryBiological systemStereochemistryBiologyMedicineNursingComputational Drug Discovery MethodsSynthesis and biological activityFree Radicals and Antioxidants