QSAR, molecular docking, and molecular dynamics simulation–based design of novel anti-cancer drugs targeting thioredoxin reductase enzyme
Mohammed Er-rajy, Mohamed El fadili, Somdutt Mujwar, Fatima Zohra Lenda, Sara Zarougui, Menana Elhallaoui
Topics & Concepts
Thioredoxin reductaseChemistryQuantitative structure–activity relationshipDocking (animal)ThioredoxinComputational biologyStereochemistryEnzymeReductaseBiochemistryBiologyMedicineNursingComputational Drug Discovery MethodsRedox biology and oxidative stressEnzyme function and inhibition