Identification and comparison of plant-derived scaffolds as selective CDK5 inhibitors against standard molecules: Insights from umbrella sampling simulations
Vijay Kumar Bhardwaj, Pralay Das, Rituraj Purohit
Topics & Concepts
Cyclin-dependent kinase 5Cyclin-dependent kinaseSmall moleculeChemistryKinaseMolecular dynamicsCyclin-dependent kinase 2BiophysicsBiochemistryComputational biologyBiologyProtein kinase AComputational chemistryCell cycleCellComputational Drug Discovery MethodsCancer-related Molecular PathwaysProtein Structure and Dynamics