Discovery of novel direct small-molecule inhibitors targeting HIF-2α using structure-based virtual screening, molecular dynamics simulation, and MM-GBSA calculations
Behnaz Yazdani, Hajar Sirous, Francisco J. Enguita, Simone Brogi, Peter A. C. Wing, Afshin Fassihi
Topics & Concepts
Virtual screeningADMEIn silicoMolecular dynamicsDocking (animal)ChemistryComputational biologyDrug discoverySmall moleculeProtein subunitBiophysicsCombinatorial chemistryBiochemistryComputational chemistryBiologyMedicineGeneIn vitroNursingCancer, Hypoxia, and MetabolismEnzyme function and inhibitionProtein Degradation and Inhibitors