Discovery of Potential Inhibitors of CDK1 by Integrating Pharmacophore-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation Studies, and Evaluation of Their Inhibitory Activity
Vineeta Teotia, Prakash Jha, Madhu Chopra
Abstract
< 5 μM. These results indicate these compounds can be used to develop subtype-selective CDK1 inhibitors with better efficacy and reduced toxicities in the future.
Topics & Concepts
PharmacophoreVirtual screeningDocking (animal)Computational biologyMolecular dynamicsChemistryComputer scienceBiologyComputational chemistryStereochemistryMedicineNursingCancer-related Molecular PathwaysAdvanced Breast Cancer TherapiesMicrotubule and mitosis dynamics