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Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy

Molecular DynamicsEngineeringMedicineDrug DiscoveryNovel Gpx4/mdm2–p53 InhibitorsPharmacologyRational Drug DesignPyrrolidin DerivativesMolecular DesignComputational ChemistryMolecular DockingMolecular ModelingComputational BiochemistryBiomolecular Engineering