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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

Kamal Tabti, Soukayna Baammi, Larbi Elmchichi, Abdelouahid Sbai, Hamid Maghat, Mohammed Bouachrıne, Tahar Lakhlifi

2022Structural Chemistry24 citationsDOI

Topics & Concepts

ADMEChemistryQuantitative structure–activity relationshipLipinski's rule of fiveDocking (animal)Molecular dynamicsStereochemistryLead compoundCombinatorial chemistryComputational chemistryIn vitroBiochemistryGeneIn silicoNursingMedicineComputational Drug Discovery MethodsClick Chemistry and ApplicationsDNA and Nucleic Acid Chemistry
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 | Litcius